species(
    label = 'CHPD(1)',
    structure = SMILES('C1C=CCCCC=1'),
    E0 = (72.8504,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3862.82,'J/mol'), sigma=(6.55596,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=603.36 K, Pc=31.11 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.815077,0.0542245,7.00763e-06,-4.80543e-08,2.21793e-11,8890.61,7.61919], Tmin=(100,'K'), Tmax=(987.481,'K')), NASAPolynomial(coeffs=[16.3155,0.0286278,-1.06044e-05,1.97595e-09,-1.42758e-13,4016.04,-76.1476], Tmin=(987.481,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(72.8504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene)"""),
)

species(
    label = 'C1=CC2CCCC12(101)',
    structure = SMILES('C1=CC2CCCC12'),
    E0 = (153.726,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3725.22,'J/mol'), sigma=(6.44341,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=581.87 K, Pc=31.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.24101,0.0162136,0.000100984,-1.34162e-07,4.97836e-11,18572.4,15.5477], Tmin=(100,'K'), Tmax=(980.32,'K')), NASAPolynomial(coeffs=[11.9837,0.0334719,-1.26566e-05,2.44324e-09,-1.81797e-13,13922.7,-45.2338], Tmin=(980.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(153.726,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene)"""),
)

species(
    label = '[CH2]C=CC=CC[CH2](98)',
    structure = SMILES('[CH2]C=CC=CC[CH2]'),
    E0 = (322.527,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180,731.028],'cm^-1')),
        HinderedRotor(inertia=(0.129113,'amu*angstrom^2'), symmetry=1, barrier=(2.96855,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.238483,'amu*angstrom^2'), symmetry=1, barrier=(20.3115,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.51667,'amu*angstrom^2'), symmetry=1, barrier=(80.8553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0535609,'amu*angstrom^2'), symmetry=1, barrier=(20.3122,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.99301,0.0525501,3.92354e-06,-4.15549e-08,1.95238e-11,38911.4,28.6566], Tmin=(100,'K'), Tmax=(978.361,'K')), NASAPolynomial(coeffs=[14.2852,0.0302045,-1.08772e-05,1.96084e-09,-1.3821e-13,34779,-43.0064], Tmin=(978.361,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(322.527,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(RCCJ) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C7H10(4)',
    structure = SMILES('C=CC=CCC=C'),
    E0 = (140.522,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.765535,'amu*angstrom^2'), symmetry=1, barrier=(17.6012,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.767909,'amu*angstrom^2'), symmetry=1, barrier=(17.6557,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.765812,'amu*angstrom^2'), symmetry=1, barrier=(17.6075,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3438.54,'J/mol'), sigma=(5.83085,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=537.09 K, Pc=39.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.928267,0.0526924,5.5285e-06,-4.52831e-08,2.12066e-11,17024.7,26.4844], Tmin=(100,'K'), Tmax=(980.344,'K')), NASAPolynomial(coeffs=[15.6612,0.0277121,-1.00058e-05,1.83677e-09,-1.31769e-13,12447.8,-52.9117], Tmin=(980.344,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.522,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C7H9(3)',
    structure = SMILES('[CH]1CC=CC=CC1'),
    E0 = (267.309,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3862.82,'J/mol'), sigma=(6.55596,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=603.36 K, Pc=31.11 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.05029,0.0548564,-1.71402e-05,-1.22379e-08,7.31431e-12,32264.5,9.34222], Tmin=(100,'K'), Tmax=(1067.28,'K')), NASAPolynomial(coeffs=[12.4249,0.0319753,-1.27385e-05,2.35045e-09,-1.64068e-13,28711.7,-51.544], Tmin=(1067.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(267.309,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(RCCJCC)"""),
)

species(
    label = 'H(19)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH]1C=CC=CCC1(85)',
    structure = SMILES('[CH]1C=CCCC=C1'),
    E0 = (192.073,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3862.82,'J/mol'), sigma=(6.55596,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=603.36 K, Pc=31.11 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.50916,-0.0350071,0.000330111,-4.45689e-07,1.817e-10,23218.4,21.3615], Tmin=(100,'K'), Tmax=(904.504,'K')), NASAPolynomial(coeffs=[40.5538,-0.0269711,2.44452e-05,-4.92867e-09,3.21553e-13,9125.04,-198.225], Tmin=(904.504,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.073,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C)"""),
)

species(
    label = '[CH2]C=CC=C(162)',
    structure = SMILES('[CH2]C=CC=C'),
    E0 = (175.951,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(1.52841,'amu*angstrom^2'), symmetry=1, barrier=(35.1412,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.52752,'amu*angstrom^2'), symmetry=1, barrier=(35.1208,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3140.68,'J/mol'), sigma=(5.4037,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=490.57 K, Pc=45.16 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.2987,0.0238036,3.93739e-05,-6.93177e-08,2.88419e-11,21235.8,16.7723], Tmin=(100,'K'), Tmax=(942.053,'K')), NASAPolynomial(coeffs=[11.9106,0.0173605,-5.0926e-06,8.77895e-10,-6.40305e-14,17899.7,-37.1203], Tmin=(942.053,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.951,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C2H3(44)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[C]1=CC=CCCC1(86)',
    structure = SMILES('[C]1=CC=CCCC1'),
    E0 = (310.692,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.768498,0.0589739,-1.82471e-05,-1.82743e-08,1.10431e-11,37494.6,8.95384], Tmin=(100,'K'), Tmax=(1016.06,'K')), NASAPolynomial(coeffs=[15.2699,0.027889,-1.07467e-05,1.99338e-09,-1.41491e-13,33205.4,-67.8437], Tmin=(1016.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(310.692,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(Cds_S)"""),
)

species(
    label = '[C]1=CCCCC=C1(87)',
    structure = SMILES('[C]1=CCCCC=C1'),
    E0 = (271.846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.72053,0.0609687,-2.28133e-05,-1.41996e-08,9.9797e-12,32823.4,8.24802], Tmin=(100,'K'), Tmax=(998.484,'K')), NASAPolynomial(coeffs=[14.8463,0.0285937,-1.05528e-05,1.90163e-09,-1.3276e-13,28795.5,-65.9233], Tmin=(998.484,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(271.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]1C=CCC[CH]C1(88)',
    structure = SMILES('[CH]1C=CCC[CH]C1'),
    E0 = (312.58,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25811,-0.0163673,0.000258984,-3.54382e-07,1.44296e-10,37708.6,23.8591], Tmin=(100,'K'), Tmax=(908.124,'K')), NASAPolynomial(coeffs=[33.1736,-0.0105794,1.49391e-05,-3.08685e-09,1.98119e-13,26239.9,-154.54], Tmin=(908.124,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(312.58,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC) + radical(Allyl_S)"""),
)

species(
    label = '[C]1=CCCC[CH]C1(89)',
    structure = SMILES('[C]1=CCCC[CH]C1'),
    E0 = (409.309,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.03174,-0.00659935,0.000225433,-3.16851e-07,1.30438e-10,49346.1,26.252], Tmin=(100,'K'), Tmax=(906.246,'K')), NASAPolynomial(coeffs=[31.8973,-0.00851956,1.36025e-05,-2.85288e-09,1.84893e-13,38598.8,-144.322], Tmin=(906.246,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(409.309,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Cds_S) + radical(RCCJCC)"""),
)

species(
    label = '[C]1=CC[CH]CCC1(90)',
    structure = SMILES('[C]1=CC[CH]CCC1'),
    E0 = (409.309,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.03174,-0.00659935,0.000225433,-3.16851e-07,1.30438e-10,49346.1,26.252], Tmin=(100,'K'), Tmax=(906.246,'K')), NASAPolynomial(coeffs=[31.8973,-0.00851956,1.36025e-05,-2.85288e-09,1.84893e-13,38598.8,-144.322], Tmin=(906.246,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(409.309,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Cds_S) + radical(RCCJCC)"""),
)

species(
    label = '[CH]1C[CH]CC=CC1(91)',
    structure = SMILES('[CH]1C[CH]CC=CC1'),
    E0 = (365.925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.33956,-0.0109796,0.00022722,-3.11288e-07,1.26705e-10,44114.9,26.5443], Tmin=(100,'K'), Tmax=(906.685,'K')), NASAPolynomial(coeffs=[28.6889,-0.00383768,1.12763e-05,-2.41836e-09,1.55988e-13,34265.2,-125.963], Tmin=(906.685,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(365.925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC) + radical(RCCJCC)"""),
)

species(
    label = '[C]1=C[CH]CCCC1(92)',
    structure = SMILES('[C]1=C[CH]CCCC1'),
    E0 = (355.963,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95009,-0.0119846,0.000257188,-3.59931e-07,1.48022e-10,42939.8,22.8743], Tmin=(100,'K'), Tmax=(907.683,'K')), NASAPolynomial(coeffs=[36.3822,-0.0152618,1.72656e-05,-3.52144e-09,2.2703e-13,30573.4,-173.594], Tmin=(907.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.963,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = '[CH]1C=C[CH]CCC1(93)',
    structure = SMILES('[CH]1C=C[CH]CCC1'),
    E0 = (259.234,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.17636,-0.0217516,0.000290736,-3.97461e-07,1.6188e-10,31302.2,19.7886], Tmin=(100,'K'), Tmax=(909.243,'K')), NASAPolynomial(coeffs=[37.6598,-0.0173238,1.86036e-05,-3.75571e-09,2.40281e-13,18214,-184.512], Tmin=(909.243,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(259.234,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(Allyl_S)"""),
)

species(
    label = '[C]1[CH]CCCCC=1(94)',
    structure = SMILES('[C]1[CH]CCCCC=1'),
    E0 = (355.963,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95009,-0.0119846,0.000257188,-3.59931e-07,1.48022e-10,42939.8,22.1811], Tmin=(100,'K'), Tmax=(907.683,'K')), NASAPolynomial(coeffs=[36.3822,-0.0152618,1.72656e-05,-3.52144e-09,2.2703e-13,30573.4,-174.287], Tmin=(907.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.963,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = '[CH]1[CH]CCC=CC1(95)',
    structure = SMILES('[CH]1[CH]CCC=CC1'),
    E0 = (365.925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.33956,-0.0109796,0.00022722,-3.11288e-07,1.26705e-10,44114.9,27.2375], Tmin=(100,'K'), Tmax=(906.685,'K')), NASAPolynomial(coeffs=[28.6889,-0.00383768,1.12763e-05,-2.41836e-09,1.55988e-13,34265.2,-125.27], Tmin=(906.685,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(365.925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC) + radical(RCCJCC)"""),
)

species(
    label = '[CH]=CCCCC=[CH](96)',
    structure = SMILES('[CH]=CCCCC=[CH]'),
    E0 = (534.112,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3115,3125,620,680,785,800,1600,1700,337.318,337.566],'cm^-1')),
        HinderedRotor(inertia=(0.574084,'amu*angstrom^2'), symmetry=1, barrier=(13.1993,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0283743,'amu*angstrom^2'), symmetry=1, barrier=(2.29056,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.163358,'amu*angstrom^2'), symmetry=1, barrier=(13.1997,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.574082,'amu*angstrom^2'), symmetry=1, barrier=(13.1993,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.475673,0.0683398,-4.89883e-05,1.80153e-08,-2.68644e-12,64373.3,30.0646], Tmin=(100,'K'), Tmax=(1568.64,'K')), NASAPolynomial(coeffs=[15.9415,0.0289026,-1.1277e-05,1.98826e-09,-1.32168e-13,59521.2,-51.512], Tmin=(1568.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(534.112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC=CCC[CH2](97)',
    structure = SMILES('[CH]=CC=CCC[CH2]'),
    E0 = (463.812,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,235.937,236.16],'cm^-1')),
        HinderedRotor(inertia=(0.390472,'amu*angstrom^2'), symmetry=1, barrier=(15.4394,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.390284,'amu*angstrom^2'), symmetry=1, barrier=(15.4381,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.390333,'amu*angstrom^2'), symmetry=1, barrier=(15.4371,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00302996,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.549812,0.0652362,-3.29546e-05,-3.79979e-09,6.14836e-12,55917.2,29.532], Tmin=(100,'K'), Tmax=(1026.67,'K')), NASAPolynomial(coeffs=[15.217,0.0291835,-1.10964e-05,2.01691e-09,-1.40639e-13,51793.9,-47.0284], Tmin=(1026.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(463.812,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P) + radical(RCCJ)"""),
)

species(
    label = '[C]1CC=CCCC1(99)',
    structure = SMILES('[C]1CC=CCCC1'),
    E0 = (408.722,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62652,0.000667045,0.000219142,-3.16459e-07,1.31373e-10,49291.6,33.4496], Tmin=(100,'K'), Tmax=(907.902,'K')), NASAPolynomial(coeffs=[34.3625,-0.00932651,1.38774e-05,-2.88658e-09,1.85905e-13,37815.1,-151.788], Tmin=(907.902,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(408.722,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = '[C]1C=CCCCC1(100)',
    structure = SMILES('[C]1C=CCCCC1'),
    E0 = (408.722,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62652,0.000667045,0.000219142,-3.16459e-07,1.31373e-10,49291.6,33.4496], Tmin=(100,'K'), Tmax=(907.902,'K')), NASAPolynomial(coeffs=[34.3625,-0.00932651,1.38774e-05,-2.88658e-09,1.85905e-13,37815.1,-151.788], Tmin=(907.902,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(408.722,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = 'C1=CC2CCC[C]12(106)',
    structure = SMILES('C1=CC2CCC[C]12'),
    E0 = (285.707,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.51985,0.0108052,0.000106488,-1.36985e-07,5.04722e-11,34435.4,14.1863], Tmin=(100,'K'), Tmax=(975.195,'K')), NASAPolynomial(coeffs=[10.7477,0.0324613,-1.20433e-05,2.30445e-09,-1.71045e-13,30196.1,-38.8091], Tmin=(975.195,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(285.707,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene) + radical(Allyl_T)"""),
)

species(
    label = '[CH]1CCC2C=CC12(107)',
    structure = SMILES('[CH]1CCC2C=CC12'),
    E0 = (348.268,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.43619,0.0149235,8.99399e-05,-1.16572e-07,4.22077e-11,41960.5,18.0978], Tmin=(100,'K'), Tmax=(997.638,'K')), NASAPolynomial(coeffs=[10.0487,0.0341372,-1.37297e-05,2.6768e-09,-1.97574e-13,37966.5,-31.015], Tmin=(997.638,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.268,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene) + radical(Cs_S)"""),
)

species(
    label = '[CH]1CC2C=CC2C1(108)',
    structure = SMILES('[CH]1CC2C=CC2C1'),
    E0 = (339.607,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.51293,0.0164375,7.81282e-05,-9.97899e-08,3.54206e-11,40913.1,17.1376], Tmin=(100,'K'), Tmax=(1008.55,'K')), NASAPolynomial(coeffs=[7.77001,0.0373506,-1.50897e-05,2.8871e-09,-2.08782e-13,37728.7,-18.7996], Tmin=(1008.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(339.607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene) + radical(cyclopentane)"""),
)

species(
    label = '[C]1=CC2CCCC12(109)',
    structure = SMILES('[C]1=CC2CCCC12'),
    E0 = (406.212,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.20851,0.0208011,7.62706e-05,-1.05035e-07,3.88999e-11,48937,16.8317], Tmin=(100,'K'), Tmax=(992.38,'K')), NASAPolynomial(coeffs=[10.8448,0.0328886,-1.28873e-05,2.48133e-09,-1.82231e-13,44913.6,-36.4027], Tmin=(992.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(406.212,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene) + radical(cyclobutene-vinyl)"""),
)

species(
    label = '[CH]1C[C]2CCCC12(110)',
    structure = SMILES('[CH]1C[C]2CCCC12'),
    E0 = (428.562,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.3837,0.0254892,4.68973e-05,-5.89758e-08,1.87698e-11,51610.5,20.4125], Tmin=(100,'K'), Tmax=(1128.25,'K')), NASAPolynomial(coeffs=[4.64539,0.0468283,-2.05036e-05,3.91343e-09,-2.75726e-13,49231.7,0.947622], Tmin=(1128.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(428.562,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_4_5_ane) + radical(bicyclo[3.2.0]heptane-C5-6) + radical(bicyclo[3.2.0]heptane-tertiary)"""),
)

species(
    label = '[CH]1CC2CCC[C]12(111)',
    structure = SMILES('[CH]1CC2CCC[C]12'),
    E0 = (428.562,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.3837,0.0254892,4.68973e-05,-5.89758e-08,1.87698e-11,51610.5,20.4125], Tmin=(100,'K'), Tmax=(1128.25,'K')), NASAPolynomial(coeffs=[4.64539,0.0468283,-2.05036e-05,3.91343e-09,-2.75726e-13,49231.7,0.947622], Tmin=(1128.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(428.562,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_4_5_ane) + radical(bicyclo[3.2.0]heptane-C5-6) + radical(bicyclo[3.2.0]heptane-tertiary)"""),
)

species(
    label = '[CH]1CCC2[CH]CC12(112)',
    structure = SMILES('[CH]1CCC2[CH]CC12'),
    E0 = (409.64,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.45789,0.0188268,7.43122e-05,-9.21017e-08,3.12974e-11,49336.7,20.6581], Tmin=(100,'K'), Tmax=(1047.63,'K')), NASAPolynomial(coeffs=[6.44144,0.0437035,-1.87029e-05,3.6141e-09,-2.59791e-13,46302.3,-9.24448], Tmin=(1047.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(409.64,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_4_5_ane) + radical(bicyclo[3.2.0]heptane-C5-6) + radical(bicyclo[3.2.0]heptane-C5-2)"""),
)

species(
    label = '[CH]1CCC2C[CH]C12(113)',
    structure = SMILES('[CH]1CCC2C[CH]C12'),
    E0 = (409.64,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.45789,0.0188268,7.43122e-05,-9.21017e-08,3.12974e-11,49336.7,20.6581], Tmin=(100,'K'), Tmax=(1047.63,'K')), NASAPolynomial(coeffs=[6.44144,0.0437035,-1.87029e-05,3.6141e-09,-2.59791e-13,46302.3,-9.24448], Tmin=(1047.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(409.64,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_4_5_ane) + radical(bicyclo[3.2.0]heptane-C5-2) + radical(bicyclo[3.2.0]heptane-C5-6)"""),
)

species(
    label = '[CH]1CC2[CH]CC2C1(114)',
    structure = SMILES('[CH]1CC2[CH]CC2C1'),
    E0 = (416.334,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.45789,0.0188268,7.43122e-05,-9.21017e-08,3.12974e-11,50141.9,20.6581], Tmin=(100,'K'), Tmax=(1047.63,'K')), NASAPolynomial(coeffs=[6.44144,0.0437035,-1.87029e-05,3.6141e-09,-2.59791e-13,47107.4,-9.24448], Tmin=(1047.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(416.334,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_4_5_ane) + radical(bicyclo[3.2.0]heptane-C5-3) + radical(bicyclo[3.2.0]heptane-C5-6)"""),
)

species(
    label = '[CH]=CC1[CH]CCC1(115)',
    structure = SMILES('[CH]=CC1[CH]CCC1'),
    E0 = (422.214,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.93716,0.0246845,7.88133e-05,-1.14936e-07,4.42766e-11,50873.5,26.6898], Tmin=(100,'K'), Tmax=(969.282,'K')), NASAPolynomial(coeffs=[13.0524,0.03074,-1.09145e-05,2.04744e-09,-1.51024e-13,46279.5,-39.1705], Tmin=(969.282,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(422.214,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(Cds_P) + radical(Cs_S)"""),
)

species(
    label = '[CH2]CC1C=CC1[CH2](116)',
    structure = SMILES('[CH2]CC1C=CC1[CH2]'),
    E0 = (467.512,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38051,0.0396107,4.28389e-05,-8.44132e-08,3.56059e-11,56339.3,27.127], Tmin=(100,'K'), Tmax=(950.144,'K')), NASAPolynomial(coeffs=[14.9915,0.0272709,-8.66015e-06,1.52399e-09,-1.09745e-13,51723.4,-48.5217], Tmin=(950.144,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(467.512,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(RCCJ) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]CCC1[CH]C=C1(117)',
    structure = SMILES('[CH2]CCC1[CH]C=C1'),
    E0 = (434.944,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51102,0.0359398,5.11679e-05,-8.87392e-08,3.54143e-11,52418.1,24.7093], Tmin=(100,'K'), Tmax=(978.552,'K')), NASAPolynomial(coeffs=[14.2301,0.0302746,-1.11606e-05,2.10329e-09,-1.54085e-13,47710.9,-47.7104], Tmin=(978.552,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(434.944,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(RCCJ) + radical(cyclobutene-allyl)"""),
)

species(
    label = '[C]1CC2CCCC12(118)',
    structure = SMILES('[C]1CC2CCCC12'),
    E0 = (449.656,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.00883,0.0263079,6.98871e-05,-9.60838e-08,3.45516e-11,54168.1,26.8705], Tmin=(100,'K'), Tmax=(1019.65,'K')), NASAPolynomial(coeffs=[9.48994,0.0411765,-1.70323e-05,3.27445e-09,-2.36573e-13,50343.9,-20.6384], Tmin=(1019.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(449.656,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(CsJ2_singlet-CsH) + polycyclic(s2_4_5_ane)"""),
)

species(
    label = '[CH2]C=C[CH]C1CC1(1266)',
    structure = SMILES('[CH2]C=C[CH]C1CC1'),
    E0 = (346.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43322,0.0353618,5.95907e-05,-1.01951e-07,4.11863e-11,41732.7,24.0336], Tmin=(100,'K'), Tmax=(966.898,'K')), NASAPolynomial(coeffs=[15.9915,0.0275432,-9.58358e-06,1.80183e-09,-1.34231e-13,36467.6,-58.3802], Tmin=(966.898,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.059,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Allyl_S) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C[CH]C1C=CC1(1267)',
    structure = SMILES('[CH2]C[CH]C1C=CC1'),
    E0 = (464.943,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49221,0.0400569,3.05573e-05,-6.19194e-08,2.45769e-11,56023.3,28.441], Tmin=(100,'K'), Tmax=(1009.19,'K')), NASAPolynomial(coeffs=[12.3214,0.0333102,-1.31845e-05,2.49643e-09,-1.79667e-13,51995.4,-33.0294], Tmin=(1009.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(464.943,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(RCCJ) + radical(Cs_S)"""),
)

species(
    label = '[CH2][CH]C1C=CCC1(1268)',
    structure = SMILES('[CH2][CH]C1C=CCC1'),
    E0 = (366.253,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.78449,0.0309162,5.70239e-05,-8.89342e-08,3.39685e-11,44145.6,26.5118], Tmin=(100,'K'), Tmax=(995.08,'K')), NASAPolynomial(coeffs=[12.16,0.0332835,-1.29836e-05,2.47979e-09,-1.80861e-13,39898.6,-34.4575], Tmin=(995.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(366.253,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopentene) + radical(RCCJ) + radical(Cs_S)"""),
)

species(
    label = '[CH2]C=CC=CC=C(135)',
    structure = SMILES('[CH2]C=CC=CC=C'),
    E0 = (227.723,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.251,'amu*angstrom^2'), symmetry=1, barrier=(28.7629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.25078,'amu*angstrom^2'), symmetry=1, barrier=(28.758,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.25072,'amu*angstrom^2'), symmetry=1, barrier=(28.7565,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.00079,0.0483141,2.14318e-05,-6.83305e-08,3.15739e-11,27512.9,24.0661], Tmin=(100,'K'), Tmax=(942.067,'K')), NASAPolynomial(coeffs=[17.7907,0.0213084,-6.07919e-06,1.03578e-09,-7.56115e-14,22384.4,-66.3629], Tmin=(942.067,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(227.723,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ)"""),
)

species(
    label = '[CH2]CC=CC=C=C(1269)',
    structure = SMILES('[CH2]CC=CC=C=C'),
    E0 = (381.075,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,540,610,2055,3000,3100,440,815,1455,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.786924,'amu*angstrom^2'), symmetry=1, barrier=(18.0929,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.785305,'amu*angstrom^2'), symmetry=1, barrier=(18.0557,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.786609,'amu*angstrom^2'), symmetry=1, barrier=(18.0857,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.734248,0.0612921,-2.8976e-05,-6.5409e-09,6.98271e-12,45959.5,27.082], Tmin=(100,'K'), Tmax=(1020.39,'K')), NASAPolynomial(coeffs=[14.9233,0.0271344,-1.03164e-05,1.88298e-09,-1.31933e-13,41946.4,-47.134], Tmin=(1020.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(381.075,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(RCCJ)"""),
)

species(
    label = 'C2H4(45)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH]=CC=C[CH2](324)',
    structure = SMILES('[CH]=CC=C[CH2]'),
    E0 = (423.048,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.52804,'amu*angstrom^2'), symmetry=1, barrier=(35.1326,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.53309,'amu*angstrom^2'), symmetry=1, barrier=(35.2488,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22719,0.0272982,2.2821e-05,-5.20811e-08,2.2993e-11,50955.4,18.1254], Tmin=(100,'K'), Tmax=(937.462,'K')), NASAPolynomial(coeffs=[12.1491,0.0145308,-4.06041e-06,6.79572e-10,-4.92004e-14,47795.9,-36.031], Tmin=(937.462,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(423.048,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ) + radical(Cds_P)"""),
)

species(
    label = 'C=C[CH]C=C[CH]C(296)',
    structure = SMILES('[CH2]C=CC=C[CH]C'),
    E0 = (258.393,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3025,407.5,1350,352.5,391.476,393.469],'cm^-1')),
        HinderedRotor(inertia=(0.001088,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.26148,'amu*angstrom^2'), symmetry=1, barrier=(27.8874,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.255745,'amu*angstrom^2'), symmetry=1, barrier=(27.8503,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.702405,'amu*angstrom^2'), symmetry=1, barrier=(74.4721,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16037,0.0465164,2.35899e-05,-6.26249e-08,2.70691e-11,31194,25.1628], Tmin=(100,'K'), Tmax=(970.33,'K')), NASAPolynomial(coeffs=[14.5415,0.0300016,-1.06228e-05,1.92704e-09,-1.37632e-13,26777.8,-48.3656], Tmin=(970.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(258.393,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CC=CCJ) + radical(Allyl_S)"""),
)

species(
    label = '[CH2]CC=CC=[C]C(1270)',
    structure = SMILES('[CH2]CC=CC=[C]C'),
    E0 = (442.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.520894,0.0677224,-4.89514e-05,1.84227e-08,-2.82293e-12,53330.4,29.2799], Tmin=(100,'K'), Tmax=(1528.1,'K')), NASAPolynomial(coeffs=[15.204,0.0292874,-1.1223e-05,1.96294e-09,-1.30075e-13,48842.9,-47.7838], Tmin=(1528.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(442.313,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=CC=[C]CC(1271)',
    structure = SMILES('[CH2]C=CC=[C]CC'),
    E0 = (355.122,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180,953.567],'cm^-1')),
        HinderedRotor(inertia=(0.0747214,'amu*angstrom^2'), symmetry=1, barrier=(15.4858,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.674129,'amu*angstrom^2'), symmetry=1, barrier=(15.4996,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.63112,'amu*angstrom^2'), symmetry=1, barrier=(83.4866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.673601,'amu*angstrom^2'), symmetry=1, barrier=(15.4874,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.909166,0.0565736,-1.09444e-05,-2.38821e-08,1.27322e-11,42832.6,27.6449], Tmin=(100,'K'), Tmax=(998.375,'K')), NASAPolynomial(coeffs=[13.4172,0.0318059,-1.18132e-05,2.12666e-09,-1.48021e-13,39071.9,-39.0052], Tmin=(998.375,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.122,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(Cds_S) + radical(C=CC=CCJ)"""),
)

species(
    label = '[CH2]CC=C[C]=CC(1272)',
    structure = SMILES('[CH2]CC=C[C]=CC'),
    E0 = (403.466,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,245.993,246.032],'cm^-1')),
        HinderedRotor(inertia=(0.283232,'amu*angstrom^2'), symmetry=1, barrier=(12.2063,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.28504,'amu*angstrom^2'), symmetry=1, barrier=(12.2092,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.283669,'amu*angstrom^2'), symmetry=1, barrier=(12.2055,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.79781,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.532198,0.0691234,-5.19103e-05,2.10378e-08,-3.51019e-12,48656.5,28.3542], Tmin=(100,'K'), Tmax=(1406.21,'K')), NASAPolynomial(coeffs=[13.7251,0.0315959,-1.188e-05,2.05992e-09,-1.36258e-13,44946.1,-39.7915], Tmin=(1406.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(403.466,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(RCCJ) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2]C=C[C]=CCC(1273)',
    structure = SMILES('[CH2]C=C[C]=CCC'),
    E0 = (316.276,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.865944,0.0585056,-1.52563e-05,-2.01906e-08,1.18576e-11,38161.3,26.9225], Tmin=(100,'K'), Tmax=(978.016,'K')), NASAPolynomial(coeffs=[13.0042,0.0324952,-1.16115e-05,2.03325e-09,-1.39164e-13,34656.7,-37.1461], Tmin=(978.016,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(316.276,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2]CC=[C]C=CC(1274)',
    structure = SMILES('[CH2]CC=[C]C=CC'),
    E0 = (403.466,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,245.975,245.978],'cm^-1')),
        HinderedRotor(inertia=(0.284313,'amu*angstrom^2'), symmetry=1, barrier=(12.207,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.284312,'amu*angstrom^2'), symmetry=1, barrier=(12.207,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.284311,'amu*angstrom^2'), symmetry=1, barrier=(12.207,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.78624,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.532201,0.0691234,-5.19103e-05,2.10377e-08,-3.51017e-12,48656.5,28.3541], Tmin=(100,'K'), Tmax=(1406.24,'K')), NASAPolynomial(coeffs=[13.7251,0.0315959,-1.188e-05,2.05991e-09,-1.36257e-13,44946.1,-39.7916], Tmin=(1406.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(403.466,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CJC=C) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C=[C]C=CCC(1275)',
    structure = SMILES('[CH2]C=[C]C=CCC'),
    E0 = (316.276,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.865944,0.0585056,-1.52563e-05,-2.01906e-08,1.18576e-11,38161.3,26.9225], Tmin=(100,'K'), Tmax=(978.016,'K')), NASAPolynomial(coeffs=[13.0042,0.0324952,-1.16115e-05,2.03325e-09,-1.39164e-13,34656.7,-37.1461], Tmin=(978.016,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(316.276,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CJC=C) + radical(C=CC=CCJ)"""),
)

species(
    label = '[CH2]C[C]=CC=CC(1276)',
    structure = SMILES('[CH2]C[C]=CC=CC'),
    E0 = (442.313,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,321.702,322.156],'cm^-1')),
        HinderedRotor(inertia=(0.158333,'amu*angstrom^2'), symmetry=1, barrier=(11.5706,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160933,'amu*angstrom^2'), symmetry=1, barrier=(11.592,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157839,'amu*angstrom^2'), symmetry=1, barrier=(11.5686,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160874,'amu*angstrom^2'), symmetry=1, barrier=(11.5532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.520894,0.0677224,-4.89514e-05,1.84227e-08,-2.82293e-12,53330.4,29.2799], Tmin=(100,'K'), Tmax=(1528.1,'K')), NASAPolynomial(coeffs=[15.204,0.0292874,-1.1223e-05,1.96294e-09,-1.30075e-13,48842.9,-47.7838], Tmin=(1528.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(442.313,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C]=CC=CCC(1277)',
    structure = SMILES('C=[C]C=C[CH]CC'),
    E0 = (351.578,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,1685,370,214.207,445.17,447.299],'cm^-1')),
        HinderedRotor(inertia=(0.550449,'amu*angstrom^2'), symmetry=1, barrier=(77.4779,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0956017,'amu*angstrom^2'), symmetry=1, barrier=(13.6044,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.591682,'amu*angstrom^2'), symmetry=1, barrier=(13.6039,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.1681,'amu*angstrom^2'), symmetry=1, barrier=(23.7271,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.708447,0.0622886,-2.60167e-05,-8.89309e-09,7.58606e-12,42412.4,25.2624], Tmin=(100,'K'), Tmax=(1012.75,'K')), NASAPolynomial(coeffs=[13.6629,0.0319467,-1.19192e-05,2.12966e-09,-1.46745e-13,38720.6,-42.672], Tmin=(1012.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(351.578,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Allyl_S) + radical(C=CJC=C)"""),
)

species(
    label = 'C2H4(T)(169)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=C[CH2](321)',
    structure = SMILES('[CH]C=C'),
    E0 = (376.654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,229.711,230.18,230.787],'cm^-1')),
        HinderedRotor(inertia=(1.33306,'amu*angstrom^2'), symmetry=1, barrier=(50.5153,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,45331.5,10.6389], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,44095,-3.44606], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=CC[CH2](1278)',
    structure = SMILES('[CH]=CC[CH2]'),
    E0 = (435.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.207739,'amu*angstrom^2'), symmetry=1, barrier=(4.77632,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204754,'amu*angstrom^2'), symmetry=1, barrier=(4.70769,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.52056,0.0279428,-9.18507e-06,-4.19487e-09,2.67702e-12,52484.1,16.9976], Tmin=(100,'K'), Tmax=(1112.31,'K')), NASAPolynomial(coeffs=[7.71991,0.0177227,-6.83489e-06,1.24846e-09,-8.64338e-14,50803,-10.997], Tmin=(1112.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(435.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(Cds_P)"""),
)

species(
    label = '[CH2]CC=CC1[CH]C1(1279)',
    structure = SMILES('[CH2]CC=CC1[CH]C1'),
    E0 = (486.811,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.47889,0.0406619,2.83464e-05,-6.02286e-08,2.42812e-11,58653.6,29.5331], Tmin=(100,'K'), Tmax=(1001.13,'K')), NASAPolynomial(coeffs=[12.3593,0.0325914,-1.26043e-05,2.36297e-09,-1.69473e-13,54700.9,-31.8316], Tmin=(1001.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(486.811,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(cyclopropane) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C=CC1[CH]CC1(1280)',
    structure = SMILES('[CH2]C=CC1[CH]CC1'),
    E0 = (389.435,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.68574,0.0318781,6.02038e-05,-9.52786e-08,3.69268e-11,46938.4,26.6308], Tmin=(100,'K'), Tmax=(985.028,'K')), NASAPolynomial(coeffs=[13.1693,0.03236,-1.22756e-05,2.33282e-09,-1.70799e-13,42390.4,-40.1996], Tmin=(985.028,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(389.435,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutane) + radical(Allyl_P) + radical(cyclobutane)"""),
)

species(
    label = '[CH2]CC1[CH]C=CC1(1281)',
    structure = SMILES('[CH2]CC1[CH]C=CC1'),
    E0 = (297.947,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80022,0.0271086,7.60752e-05,-1.13541e-07,4.38625e-11,35933,22.7569], Tmin=(100,'K'), Tmax=(974.907,'K')), NASAPolynomial(coeffs=[13.913,0.0306245,-1.12101e-05,2.13577e-09,-1.58515e-13,31042.4,-48.3421], Tmin=(974.907,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(297.947,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopentene) + radical(RCCJ) + radical(cyclopentene-allyl)"""),
)

species(
    label = '[CH2]C1[CH]C=CCC1(1282)',
    structure = SMILES('[CH2]C1[CH]C=CCC1'),
    E0 = (289.594,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.92984,0.0228663,9.10226e-05,-1.30955e-07,5.0861e-11,34925.2,20.5864], Tmin=(100,'K'), Tmax=(956.992,'K')), NASAPolynomial(coeffs=[13.8688,0.0301356,-9.98246e-06,1.83315e-09,-1.35717e-13,30022.1,-50.1656], Tmin=(956.992,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(289.594,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(cyclohexene-allyl) + radical(Isobutyl)"""),
)

species(
    label = 'C=CC=CC=CC(303)',
    structure = SMILES('C=CC=CC=CC'),
    E0 = (109.668,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.707394,0.0573829,-2.46592e-06,-4.14181e-08,2.10721e-11,13322.1,24.2541], Tmin=(100,'K'), Tmax=(964.431,'K')), NASAPolynomial(coeffs=[17.1632,0.0251951,-8.49313e-06,1.52032e-09,-1.08853e-13,8470.8,-63.2347], Tmin=(964.431,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(109.668,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C=CC=CCC(1283)',
    structure = SMILES('C=C=CC=CCC'),
    E0 = (175.829,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.701237,0.0605125,-1.83839e-05,-1.89408e-08,1.14648e-11,21276.7,25.4137], Tmin=(100,'K'), Tmax=(1007.05,'K')), NASAPolynomial(coeffs=[15.0975,0.0294814,-1.11145e-05,2.03249e-09,-1.43106e-13,17051,-50.725], Tmin=(1007.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.829,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'CH2(T)(33)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C=CC=C[CH2](983)',
    structure = SMILES('[CH2]C=CC=C[CH2]'),
    E0 = (257.982,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,467.896],'cm^-1')),
        HinderedRotor(inertia=(0.359675,'amu*angstrom^2'), symmetry=1, barrier=(55.8581,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.359783,'amu*angstrom^2'), symmetry=1, barrier=(55.858,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.359749,'amu*angstrom^2'), symmetry=1, barrier=(55.8569,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.91527,0.0306757,4.13798e-05,-7.59835e-08,3.17674e-11,31116.9,21.5125], Tmin=(100,'K'), Tmax=(942.95,'K')), NASAPolynomial(coeffs=[12.7392,0.0229469,-7.07071e-06,1.21797e-09,-8.6992e-14,27378,-39.0729], Tmin=(942.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(257.982,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CC=CCJ)"""),
)

species(
    label = '[CH]=CC=CC[CH2](1284)',
    structure = SMILES('[CH]=CC=CC[CH2]'),
    E0 = (487.593,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,265.599],'cm^-1')),
        HinderedRotor(inertia=(0.303086,'amu*angstrom^2'), symmetry=1, barrier=(15.2627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.307602,'amu*angstrom^2'), symmetry=1, barrier=(15.2905,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.309895,'amu*angstrom^2'), symmetry=1, barrier=(15.2876,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.30259,0.0492011,-1.47398e-05,-1.75097e-08,1.06849e-11,58750,24.5847], Tmin=(100,'K'), Tmax=(985.499,'K')), NASAPolynomial(coeffs=[13.7032,0.0217745,-7.85895e-06,1.42056e-09,-1.00262e-13,55193.5,-40.7035], Tmin=(985.499,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(487.593,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC=C=CC=C(1285)',
    structure = SMILES('[CH2]CC=C=CC=C'),
    E0 = (381.075,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,540,610,2055,3000,3100,440,815,1455,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.786924,'amu*angstrom^2'), symmetry=1, barrier=(18.0929,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.785305,'amu*angstrom^2'), symmetry=1, barrier=(18.0557,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.786609,'amu*angstrom^2'), symmetry=1, barrier=(18.0857,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.734248,0.0612921,-2.8976e-05,-6.5409e-09,6.98271e-12,45959.5,27.082], Tmin=(100,'K'), Tmax=(1020.39,'K')), NASAPolynomial(coeffs=[14.9233,0.0271344,-1.03164e-05,1.88298e-09,-1.31933e-13,41946.4,-47.134], Tmin=(1020.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(381.075,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC=[C]CC=C(289)',
    structure = SMILES('[CH2]CC=[C]CC=C'),
    E0 = (473.167,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,180,180,727.049],'cm^-1')),
        HinderedRotor(inertia=(0.0287534,'amu*angstrom^2'), symmetry=1, barrier=(10.5003,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.457148,'amu*angstrom^2'), symmetry=1, barrier=(10.5107,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.116635,'amu*angstrom^2'), symmetry=1, barrier=(2.68168,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0284408,'amu*angstrom^2'), symmetry=1, barrier=(10.5075,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.719683,0.0631224,-4.05446e-05,1.30994e-08,-1.71645e-12,57034.4,31.6017], Tmin=(100,'K'), Tmax=(1754.48,'K')), NASAPolynomial(coeffs=[15.7769,0.0287936,-1.11949e-05,1.94705e-09,-1.27305e-13,51750.9,-49.5052], Tmin=(1754.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(473.167,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]CC=CC[C]=C(297)',
    structure = SMILES('[CH2]CC=CC[C]=C'),
    E0 = (473.167,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,180,180,727.049],'cm^-1')),
        HinderedRotor(inertia=(0.0287534,'amu*angstrom^2'), symmetry=1, barrier=(10.5003,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.457148,'amu*angstrom^2'), symmetry=1, barrier=(10.5107,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.116635,'amu*angstrom^2'), symmetry=1, barrier=(2.68168,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0284408,'amu*angstrom^2'), symmetry=1, barrier=(10.5075,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.719683,0.0631224,-4.05446e-05,1.30994e-08,-1.71645e-12,57034.4,31.6017], Tmin=(100,'K'), Tmax=(1754.48,'K')), NASAPolynomial(coeffs=[15.7769,0.0287936,-1.11949e-05,1.94705e-09,-1.27305e-13,51750.9,-49.5052], Tmin=(1754.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(473.167,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C[C]=CCC=C(286)',
    structure = SMILES('[CH2]C[C]=CCC=C'),
    E0 = (473.167,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,180,180,727.049],'cm^-1')),
        HinderedRotor(inertia=(0.0287534,'amu*angstrom^2'), symmetry=1, barrier=(10.5003,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.457148,'amu*angstrom^2'), symmetry=1, barrier=(10.5107,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.116635,'amu*angstrom^2'), symmetry=1, barrier=(2.68168,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0284408,'amu*angstrom^2'), symmetry=1, barrier=(10.5075,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.719683,0.0631224,-4.05446e-05,1.30994e-08,-1.71645e-12,57034.4,31.6017], Tmin=(100,'K'), Tmax=(1754.48,'K')), NASAPolynomial(coeffs=[15.7769,0.0287936,-1.11949e-05,1.94705e-09,-1.27305e-13,51750.9,-49.5052], Tmin=(1754.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(473.167,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CCC=CC[CH2](300)',
    structure = SMILES('[CH]=CCC=CC[CH2]'),
    E0 = (482.421,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,264.164,265.005],'cm^-1')),
        HinderedRotor(inertia=(0.00241555,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00241709,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.272991,'amu*angstrom^2'), symmetry=1, barrier=(13.5984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.274939,'amu*angstrom^2'), symmetry=1, barrier=(13.5946,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.790526,0.0610147,-3.00891e-05,-9.37969e-11,3.21563e-12,58145.4,31.2573], Tmin=(100,'K'), Tmax=(1119.13,'K')), NASAPolynomial(coeffs=[13.2192,0.032437,-1.30229e-05,2.39084e-09,-1.65478e-13,54371.3,-34.5359], Tmin=(1119.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(482.421,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_P)"""),
)

species(
    label = '[CH2][CH]CC=CC=C(172)',
    structure = SMILES('[CH2][CH]CC=CC=C'),
    E0 = (411.163,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,395.641,395.666,1322.95],'cm^-1')),
        HinderedRotor(inertia=(0.0638666,'amu*angstrom^2'), symmetry=1, barrier=(7.08696,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0638374,'amu*angstrom^2'), symmetry=1, barrier=(7.08964,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0638468,'amu*angstrom^2'), symmetry=1, barrier=(7.08522,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.185362,'amu*angstrom^2'), symmetry=1, barrier=(20.5959,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.776085,0.0623764,-3.68999e-05,8.23839e-09,2.34758e-13,49574.6,31.0578], Tmin=(100,'K'), Tmax=(1171.95,'K')), NASAPolynomial(coeffs=[12.5854,0.0327714,-1.2705e-05,2.26677e-09,-1.53515e-13,46071.7,-30.9244], Tmin=(1171.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(411.163,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ) + radical(RCCJC)"""),
)

species(
    label = '[CH]=C[CH]C=CCC(1286)',
    structure = SMILES('[CH]C=CC=CCC'),
    E0 = (369.909,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.656776,0.0608467,-9.09521e-06,-2.78414e-08,1.40432e-11,44621.2,27.6288], Tmin=(100,'K'), Tmax=(1011.62,'K')), NASAPolynomial(coeffs=[13.8762,0.0363664,-1.40025e-05,2.54773e-09,-1.77655e-13,40524.7,-43.328], Tmin=(1011.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(369.909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH2]CC1[CH]C1C=C(1287)',
    structure = SMILES('[CH2]CC1[CH]C1C=C'),
    E0 = (488.88,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.41553,0.0412156,3.02096e-05,-6.44783e-08,2.63653e-11,58905.5,28.5576], Tmin=(100,'K'), Tmax=(990.4,'K')), NASAPolynomial(coeffs=[13.1916,0.0313127,-1.18266e-05,2.20908e-09,-1.59033e-13,54726,-37.4658], Tmin=(990.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(488.88,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(RCCJ) + radical(cyclopropane)"""),
)

species(
    label = 'C=CC=C=CCC(1288)',
    structure = SMILES('C=CC=C=CCC'),
    E0 = (175.829,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.701237,0.0605125,-1.83839e-05,-1.89408e-08,1.14648e-11,21276.7,25.4137], Tmin=(100,'K'), Tmax=(1007.05,'K')), NASAPolynomial(coeffs=[15.0975,0.0294814,-1.11145e-05,2.03249e-09,-1.43106e-13,17051,-50.725], Tmin=(1007.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.829,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C=CC1C=CCC1(1289)',
    structure = SMILES('C=CC1C=CCC1'),
    E0 = (93.6989,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.61244,0.0353221,4.73459e-05,-8.0848e-08,3.16632e-11,11370.6,20.8744], Tmin=(100,'K'), Tmax=(990.672,'K')), NASAPolynomial(coeffs=[12.7029,0.0326891,-1.24824e-05,2.35715e-09,-1.71019e-13,7104.98,-42.9651], Tmin=(990.672,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(93.6989,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopentene)"""),
)

species(
    label = 'C=CC=CC=C(1014)',
    structure = SMILES('C=CC=CC=C'),
    E0 = (145.693,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.08797,'amu*angstrom^2'), symmetry=1, barrier=(25.0147,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0889,'amu*angstrom^2'), symmetry=1, barrier=(25.0359,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38428,0.0414412,1.94287e-05,-6.16689e-08,2.86504e-11,17631.7,19.3258], Tmin=(100,'K'), Tmax=(941.215,'K')), NASAPolynomial(coeffs=[16.962,0.0157222,-4.10118e-06,6.95736e-10,-5.26521e-14,12906.2,-64.4098], Tmin=(941.215,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.693,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]CC[C]=CC=C(173)',
    structure = SMILES('[CH2]CC[C]=CC=C'),
    E0 = (454.558,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,317.378,318.185,321.47],'cm^-1')),
        HinderedRotor(inertia=(0.192938,'amu*angstrom^2'), symmetry=1, barrier=(13.7904,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00164071,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.189992,'amu*angstrom^2'), symmetry=1, barrier=(13.7899,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.189169,'amu*angstrom^2'), symmetry=1, barrier=(13.7771,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.538823,0.0668724,-4.27758e-05,9.85527e-09,5.45907e-13,54803.1,29.6451], Tmin=(100,'K'), Tmax=(1112.5,'K')), NASAPolynomial(coeffs=[14.3354,0.0306229,-1.19084e-05,2.1493e-09,-1.47427e-13,50906.8,-42.101], Tmin=(1112.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(454.558,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]CCC=[C]C=C(175)',
    structure = SMILES('[CH2]CCC=[C]C=C'),
    E0 = (415.712,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,419.724,494.941,494.942],'cm^-1')),
        HinderedRotor(inertia=(0.563501,'amu*angstrom^2'), symmetry=1, barrier=(12.956,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.563501,'amu*angstrom^2'), symmetry=1, barrier=(12.956,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0745315,'amu*angstrom^2'), symmetry=1, barrier=(12.956,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.53536,'amu*angstrom^2'), symmetry=1, barrier=(104.277,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.482409,0.0689841,-4.78336e-05,1.46893e-08,-8.94908e-13,50132.3,28.9684], Tmin=(100,'K'), Tmax=(1096.54,'K')), NASAPolynomial(coeffs=[13.846,0.0314271,-1.1767e-05,2.06911e-09,-1.39604e-13,46528.7,-39.803], Tmin=(1096.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(415.712,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CCC=C[C]=C(176)',
    structure = SMILES('[CH2]CCC=C[C]=C'),
    E0 = (415.712,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,419.753,494.909,494.942],'cm^-1')),
        HinderedRotor(inertia=(0.0745302,'amu*angstrom^2'), symmetry=1, barrier=(12.956,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.563501,'amu*angstrom^2'), symmetry=1, barrier=(12.956,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.5635,'amu*angstrom^2'), symmetry=1, barrier=(12.956,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.53535,'amu*angstrom^2'), symmetry=1, barrier=(104.277,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.482412,0.0689841,-4.78335e-05,1.46892e-08,-8.94867e-13,50132.3,28.9684], Tmin=(100,'K'), Tmax=(1096.54,'K')), NASAPolynomial(coeffs=[13.846,0.0314271,-1.1767e-05,2.06912e-09,-1.39604e-13,46528.7,-39.8029], Tmin=(1096.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(415.712,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ) + radical(C=CJC=C)"""),
)

species(
    label = 'C=CC=CC1CC1(1290)',
    structure = SMILES('C=CC=CC1CC1'),
    E0 = (166.094,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.31576,0.0359345,6.36703e-05,-1.12617e-07,4.69038e-11,20094.2,23.9004], Tmin=(100,'K'), Tmax=(948.761,'K')), NASAPolynomial(coeffs=[18.388,0.0220841,-6.33094e-06,1.14581e-09,-8.83196e-14,14238.6,-71.3526], Tmin=(948.761,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.094,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopropane)"""),
)

species(
    label = 'CH2CHCHCH(170)',
    structure = SMILES('[CH]=CC=C'),
    E0 = (346.45,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.31937,'amu*angstrom^2'), symmetry=1, barrier=(30.3349,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (53.0825,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.64255,0.0163337,3.86225e-05,-6.71377e-08,2.83603e-11,41729.6,13.282], Tmin=(100,'K'), Tmax=(937.724,'K')), NASAPolynomial(coeffs=[12.9705,0.00669127,-1.0007e-06,1.67602e-10,-1.71436e-14,38279.7,-43.9476], Tmin=(937.724,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.45,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""CH2CHCHCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2CHCH2(77)',
    structure = SMILES('[CH2]C=C'),
    E0 = (156.927,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650],'cm^-1')),
        HinderedRotor(inertia=(0.332071,'amu*angstrom^2'), symmetry=1, barrier=(25.4373,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (41.0718,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.29606,0.00579326,4.33883e-05,-5.99838e-08,2.33791e-11,18908.2,9.02024], Tmin=(100,'K'), Tmax=(942.201,'K')), NASAPolynomial(coeffs=[8.0689,0.0101832,-2.84768e-06,5.00815e-10,-3.79574e-14,16914.6,-19.5287], Tmin=(942.201,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.927,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""allyl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=CC=[C]CC=C(279)',
    structure = SMILES('C=CC=[C]CC=C'),
    E0 = (378.363,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,1685,370,2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.719637,'amu*angstrom^2'), symmetry=1, barrier=(16.5459,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.719541,'amu*angstrom^2'), symmetry=1, barrier=(16.5437,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.719503,'amu*angstrom^2'), symmetry=1, barrier=(16.5428,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.882348,0.0574382,-1.97357e-05,-1.54546e-08,1.0032e-11,45628.6,27.1232], Tmin=(100,'K'), Tmax=(1007.51,'K')), NASAPolynomial(coeffs=[14.5906,0.0270138,-1.01707e-05,1.8594e-09,-1.30926e-13,41648.3,-45.1589], Tmin=(1007.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(378.363,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]CC=CC=C(280)',
    structure = SMILES('C=[C]CC=CC=C'),
    E0 = (378.363,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,1685,370,2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.719637,'amu*angstrom^2'), symmetry=1, barrier=(16.5459,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.719541,'amu*angstrom^2'), symmetry=1, barrier=(16.5437,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.719503,'amu*angstrom^2'), symmetry=1, barrier=(16.5428,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.882348,0.0574382,-1.97357e-05,-1.54546e-08,1.0032e-11,45628.6,27.1232], Tmin=(100,'K'), Tmax=(1007.51,'K')), NASAPolynomial(coeffs=[14.5906,0.0270138,-1.01707e-05,1.8594e-09,-1.30926e-13,41648.3,-45.1589], Tmin=(1007.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(378.363,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CCC=C(281)',
    structure = SMILES('[CH]=CCC=C'),
    E0 = (335.846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,249.876],'cm^-1')),
        HinderedRotor(inertia=(0.328691,'amu*angstrom^2'), symmetry=1, barrier=(14.5402,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.327888,'amu*angstrom^2'), symmetry=1, barrier=(14.5399,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.15389,0.0316791,6.94394e-06,-2.91267e-08,1.26951e-11,40467.3,19.8536], Tmin=(100,'K'), Tmax=(1001.64,'K')), NASAPolynomial(coeffs=[10.0557,0.0208756,-7.95414e-06,1.47296e-09,-1.04739e-13,37843.3,-23.4776], Tmin=(1001.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C=C[C]=CCC=C(282)',
    structure = SMILES('C=C[C]=CCC=C'),
    E0 = (339.517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,1685,370,2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.942981,'amu*angstrom^2'), symmetry=1, barrier=(21.681,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.942326,'amu*angstrom^2'), symmetry=1, barrier=(21.6659,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.944207,'amu*angstrom^2'), symmetry=1, barrier=(21.7092,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.837331,0.0593947,-2.41508e-05,-1.16023e-08,9.07577e-12,40957.4,26.4071], Tmin=(100,'K'), Tmax=(987.014,'K')), NASAPolynomial(coeffs=[14.17,0.0277146,-9.9751e-06,1.76734e-09,-1.22175e-13,37236.7,-43.2568], Tmin=(987.014,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(339.517,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJC=C)"""),
)

species(
    label = 'C=[C]C=CCC=C(283)',
    structure = SMILES('C=[C]C=CCC=C'),
    E0 = (339.517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,1685,370,2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.942981,'amu*angstrom^2'), symmetry=1, barrier=(21.681,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.942326,'amu*angstrom^2'), symmetry=1, barrier=(21.6659,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.944207,'amu*angstrom^2'), symmetry=1, barrier=(21.7092,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.837331,0.0593947,-2.41508e-05,-1.16023e-08,9.07577e-12,40957.4,26.4071], Tmin=(100,'K'), Tmax=(987.014,'K')), NASAPolynomial(coeffs=[14.17,0.0277146,-9.9751e-06,1.76734e-09,-1.22175e-13,37236.7,-43.2568], Tmin=(987.014,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(339.517,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=CCC=CC=C(284)',
    structure = SMILES('[CH]=CCC=CC=C'),
    E0 = (387.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.80194,'amu*angstrom^2'), symmetry=1, barrier=(18.4382,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.80192,'amu*angstrom^2'), symmetry=1, barrier=(18.4377,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.801705,'amu*angstrom^2'), symmetry=1, barrier=(18.4328,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.852866,0.0562357,-1.12075e-05,-2.77884e-08,1.52379e-11,46744.5,27.1581], Tmin=(100,'K'), Tmax=(982.939,'K')), NASAPolynomial(coeffs=[15.9085,0.0248669,-8.96456e-06,1.63626e-09,-1.16756e-13,42340.4,-52.5649], Tmin=(982.939,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(387.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC=CCC=C(186)',
    structure = SMILES('[CH]=CC=CCC=C'),
    E0 = (387.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.80194,'amu*angstrom^2'), symmetry=1, barrier=(18.4382,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.80192,'amu*angstrom^2'), symmetry=1, barrier=(18.4377,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.801705,'amu*angstrom^2'), symmetry=1, barrier=(18.4328,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.852866,0.0562357,-1.12075e-05,-2.77884e-08,1.52379e-11,46744.5,27.1581], Tmin=(100,'K'), Tmax=(982.939,'K')), NASAPolynomial(coeffs=[15.9085,0.0248669,-8.96456e-06,1.63626e-09,-1.16756e-13,42340.4,-52.5649], Tmin=(982.939,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(387.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C=C[CH]C[CH]C=C(285)',
    structure = SMILES('[CH2]C=CCC=C[CH2]'),
    E0 = (319.697,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,819.748,1702.89],'cm^-1')),
        HinderedRotor(inertia=(0.938714,'amu*angstrom^2'), symmetry=1, barrier=(21.5829,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.941288,'amu*angstrom^2'), symmetry=1, barrier=(21.6421,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.939641,'amu*angstrom^2'), symmetry=1, barrier=(21.6042,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.938399,'amu*angstrom^2'), symmetry=1, barrier=(21.5756,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.891963,0.0548009,-2.00927e-06,-3.44976e-08,1.64359e-11,38574.5,27.4605], Tmin=(100,'K'), Tmax=(1007.62,'K')), NASAPolynomial(coeffs=[14.6519,0.0308083,-1.18923e-05,2.21118e-09,-1.57405e-13,34246.5,-46.7441], Tmin=(1007.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.697,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = 'C=[C]C[CH]CC=C(287)',
    structure = SMILES('C=[C]C[CH]CC=C'),
    E0 = (472.22,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3025,407.5,1350,352.5,1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,323.87,326.097,1613.73,1614.08],'cm^-1')),
        HinderedRotor(inertia=(0.00158549,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136097,'amu*angstrom^2'), symmetry=1, barrier=(10.2823,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136876,'amu*angstrom^2'), symmetry=1, barrier=(10.2854,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.137848,'amu*angstrom^2'), symmetry=1, barrier=(10.2836,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.71226,0.0566389,-3.24204e-05,9.54161e-09,-1.24493e-12,56871.1,28.5136], Tmin=(100,'K'), Tmax=(1504.4,'K')), NASAPolynomial(coeffs=[6.8648,0.042939,-1.87605e-05,3.48832e-09,-2.38995e-13,55320.8,1.55127], Tmin=(1504.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(472.22,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(RCCJCC) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]CC[CH]C=C(288)',
    structure = SMILES('[CH2]C=CCC[C]=C'),
    E0 = (417.015,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,180,1115.47,1115.48],'cm^-1')),
        HinderedRotor(inertia=(0.280395,'amu*angstrom^2'), symmetry=1, barrier=(6.44682,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.78345,'amu*angstrom^2'), symmetry=1, barrier=(18.013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.783545,'amu*angstrom^2'), symmetry=1, barrier=(18.0152,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.78349,'amu*angstrom^2'), symmetry=1, barrier=(18.014,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.717412,0.0627896,-3.41696e-05,4.32632e-09,1.58574e-12,50281.3,29.3919], Tmin=(100,'K'), Tmax=(1164.47,'K')), NASAPolynomial(coeffs=[13.3855,0.0329203,-1.32719e-05,2.42587e-09,-1.6683e-13,46405.8,-37.6257], Tmin=(1164.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(417.015,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=CC[CH]CC=C(290)',
    structure = SMILES('[CH]=CC[CH]CC=C'),
    E0 = (481.474,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,3120,650,792.5,1650,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,339.967,340.043,1862.56],'cm^-1')),
        HinderedRotor(inertia=(0.270738,'amu*angstrom^2'), symmetry=1, barrier=(22.0266,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00366863,'amu*angstrom^2'), symmetry=1, barrier=(9.02269,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110195,'amu*angstrom^2'), symmetry=1, barrier=(9.02235,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110749,'amu*angstrom^2'), symmetry=1, barrier=(9.02189,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39805,0.0586742,-3.46358e-05,1.03222e-08,-1.29763e-12,57999.4,29.5774], Tmin=(100,'K'), Tmax=(1689.45,'K')), NASAPolynomial(coeffs=[10.4109,0.0373354,-1.56901e-05,2.8462e-09,-1.91367e-13,54954.1,-18.6306], Tmin=(1689.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(481.474,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(RCCJCC) + radical(Cds_P)"""),
)

species(
    label = 'C=CC=[C]C[CH]C(291)',
    structure = SMILES('C=CC=[C]C[CH]C'),
    E0 = (443.758,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,1685,370,180,180,1950.06],'cm^-1')),
        HinderedRotor(inertia=(0.557591,'amu*angstrom^2'), symmetry=1, barrier=(12.8201,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.102992,'amu*angstrom^2'), symmetry=1, barrier=(12.8241,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.558243,'amu*angstrom^2'), symmetry=1, barrier=(12.8351,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0238391,'amu*angstrom^2'), symmetry=1, barrier=(12.8182,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.88849,0.0641557,-4.41666e-05,1.62849e-08,-2.51557e-12,53487,29.3363], Tmin=(100,'K'), Tmax=(1475.31,'K')), NASAPolynomial(coeffs=[12.0514,0.0338898,-1.33942e-05,2.37939e-09,-1.59213e-13,50193.3,-28.8594], Tmin=(1475.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(443.758,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_S) + radical(RCCJC)"""),
)

species(
    label = 'C=CC[C]=C[CH]C(292)',
    structure = SMILES('C=CC[C]=C[CH]C'),
    E0 = (409.033,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,1685,370,272.12,842.567,4000],'cm^-1')),
        HinderedRotor(inertia=(0.453315,'amu*angstrom^2'), symmetry=1, barrier=(23.8203,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.113956,'amu*angstrom^2'), symmetry=1, barrier=(5.98804,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.45332,'amu*angstrom^2'), symmetry=1, barrier=(23.8203,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.45332,'amu*angstrom^2'), symmetry=1, barrier=(23.8203,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.01058,0.0559129,-1.80245e-05,-9.99226e-09,6.02983e-12,49311.2,27.6452], Tmin=(100,'K'), Tmax=(1109.4,'K')), NASAPolynomial(coeffs=[12.0322,0.0345895,-1.40929e-05,2.60778e-09,-1.81337e-13,45732.4,-31.7794], Tmin=(1109.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(409.033,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = '[CH]=C[CH]CCC=C(293)',
    structure = SMILES('[CH]C=CCCC=C'),
    E0 = (398.359,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.780306,0.0602902,-1.65841e-05,-1.32007e-08,7.15761e-12,48036.2,29.5186], Tmin=(100,'K'), Tmax=(1104.69,'K')), NASAPolynomial(coeffs=[11.844,0.0401728,-1.63481e-05,2.99965e-09,-2.0718e-13,44374.9,-30.4669], Tmin=(1104.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(398.359,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=CCC[CH]C=C(294)',
    structure = SMILES('[CH]=CCCC=C[CH2]'),
    E0 = (426.27,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,180,1001.08],'cm^-1')),
        HinderedRotor(inertia=(0.8059,'amu*angstrom^2'), symmetry=1, barrier=(18.5292,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.805873,'amu*angstrom^2'), symmetry=1, barrier=(18.5286,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.805865,'amu*angstrom^2'), symmetry=1, barrier=(18.5284,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.097611,'amu*angstrom^2'), symmetry=1, barrier=(2.24427,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.726582,0.0612088,-2.47002e-05,-8.65031e-09,6.80656e-12,51395.5,29.2831], Tmin=(100,'K'), Tmax=(1059.96,'K')), NASAPolynomial(coeffs=[14.0379,0.0318345,-1.26495e-05,2.33585e-09,-1.63408e-13,47401.8,-41.2388], Tmin=(1059.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(426.27,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Cds_P)"""),
)

species(
    label = 'C=C[C]=CC[CH]C(295)',
    structure = SMILES('C=C[C]=CC[CH]C'),
    E0 = (404.912,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,1685,370,294.617,294.826,294.989],'cm^-1')),
        HinderedRotor(inertia=(0.156412,'amu*angstrom^2'), symmetry=1, barrier=(9.65292,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156467,'amu*angstrom^2'), symmetry=1, barrier=(9.65368,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00193796,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17063,'amu*angstrom^2'), symmetry=1, barrier=(72.24,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.867493,0.0658641,-4.79219e-05,1.96362e-08,-3.42366e-12,48814.8,28.5322], Tmin=(100,'K'), Tmax=(1316.96,'K')), NASAPolynomial(coeffs=[10.6687,0.0360945,-1.40143e-05,2.47144e-09,-1.65212e-13,46233.2,-21.4515], Tmin=(1316.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(404.912,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(RCCJC)"""),
)

species(
    label = 'C=[C]CC=C[CH]C(298)',
    structure = SMILES('C=[C]C[CH]C=CC'),
    E0 = (406.629,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,1685,370,238.223,238.249,1792.94],'cm^-1')),
        HinderedRotor(inertia=(0.553287,'amu*angstrom^2'), symmetry=1, barrier=(22.2859,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.300847,'amu*angstrom^2'), symmetry=1, barrier=(12.1177,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00976967,'amu*angstrom^2'), symmetry=1, barrier=(22.2864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.300866,'amu*angstrom^2'), symmetry=1, barrier=(12.1178,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.851839,0.0605612,-3.44134e-05,8.58443e-09,-6.27426e-13,49026.7,27.5401], Tmin=(100,'K'), Tmax=(1461.77,'K')), NASAPolynomial(coeffs=[13.9433,0.0322169,-1.30029e-05,2.32013e-09,-1.54724e-13,44400.2,-43.3221], Tmin=(1461.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(406.629,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]C=CC[CH]C(299)',
    structure = SMILES('C=[C]C=CC[CH]C'),
    E0 = (404.912,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,1685,370,294.617,294.826,294.989],'cm^-1')),
        HinderedRotor(inertia=(0.156412,'amu*angstrom^2'), symmetry=1, barrier=(9.65292,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156467,'amu*angstrom^2'), symmetry=1, barrier=(9.65368,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00193796,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17063,'amu*angstrom^2'), symmetry=1, barrier=(72.24,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.867493,0.0658641,-4.79219e-05,1.96362e-08,-3.42366e-12,48814.8,28.5322], Tmin=(100,'K'), Tmax=(1316.96,'K')), NASAPolynomial(coeffs=[10.6687,0.0360945,-1.40143e-05,2.47144e-09,-1.65212e-13,46233.2,-21.4515], Tmin=(1316.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(404.912,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJC) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=CCC=C[CH]C(301)',
    structure = SMILES('[CH]=CC[CH]C=CC'),
    E0 = (415.883,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3025,407.5,1350,352.5,180,856.713],'cm^-1')),
        HinderedRotor(inertia=(0.13619,'amu*angstrom^2'), symmetry=1, barrier=(3.13127,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.137039,'amu*angstrom^2'), symmetry=1, barrier=(3.1508,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.853254,'amu*angstrom^2'), symmetry=1, barrier=(19.618,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.852455,'amu*angstrom^2'), symmetry=1, barrier=(19.5996,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.892051,0.0587913,-2.50287e-05,-3.37364e-09,3.83872e-12,50139,27.307], Tmin=(100,'K'), Tmax=(1142.39,'K')), NASAPolynomial(coeffs=[12.5453,0.034178,-1.39683e-05,2.57738e-09,-1.78436e-13,46420.1,-35.0882], Tmin=(1142.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(415.883,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Allyl_S)"""),
)

species(
    label = '[CH]=CC=CC[CH]C(302)',
    structure = SMILES('[CH]=CC=CC[CH]C'),
    E0 = (453.012,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3025,407.5,1350,352.5,243.584,243.595],'cm^-1')),
        HinderedRotor(inertia=(0.00510378,'amu*angstrom^2'), symmetry=1, barrier=(18.6464,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.442951,'amu*angstrom^2'), symmetry=1, barrier=(18.647,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.250783,'amu*angstrom^2'), symmetry=1, barrier=(10.5589,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.250785,'amu*angstrom^2'), symmetry=1, barrier=(10.5588,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.552669,0.0663651,-4.67292e-05,1.72963e-08,-2.61499e-12,54616.7,30.4848], Tmin=(100,'K'), Tmax=(1546.31,'K')), NASAPolynomial(coeffs=[14.7972,0.029517,-1.09841e-05,1.8852e-09,-1.23372e-13,50211.5,-44.4452], Tmin=(1546.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(453.012,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJC) + radical(Cds_P)"""),
)

species(
    label = 'C1=CC2CC2CC1(304)',
    structure = SMILES('C1=CC2CC2CC1'),
    E0 = (105.958,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.11669,0.0192693,9.41982e-05,-1.28489e-07,4.81163e-11,12831.4,17.0872], Tmin=(100,'K'), Tmax=(979.501,'K')), NASAPolynomial(coeffs=[12.494,0.0328697,-1.2354e-05,2.37844e-09,-1.76835e-13,8113.12,-46.4699], Tmin=(979.501,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(105.958,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1)"""),
)

species(
    label = 'C=CC[C]CC=C(305)',
    structure = SMILES('C=CC[C]CC=C'),
    E0 = (466.314,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.15774,0.06812,-5.28687e-05,2.5293e-08,-5.68066e-12,56182.3,34.7742], Tmin=(100,'K'), Tmax=(979.154,'K')), NASAPolynomial(coeffs=[6.1071,0.0479007,-2.18935e-05,4.2029e-09,-2.9578e-13,55213,11.0007], Tmin=(979.154,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(466.314,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH)"""),
)

species(
    label = 'C=CC=CC[C]C(306)',
    structure = SMILES('C=CC=CC[C]C'),
    E0 = (438.999,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.04583,'amu*angstrom^2'), symmetry=1, barrier=(24.0458,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04834,'amu*angstrom^2'), symmetry=1, barrier=(24.1033,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04996,'amu*angstrom^2'), symmetry=1, barrier=(24.1406,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.30891,'amu*angstrom^2'), symmetry=1, barrier=(53.0864,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.606414,0.0708854,-5.20748e-05,2.02969e-08,-3.29473e-12,52924.4,35.7688], Tmin=(100,'K'), Tmax=(1416.97,'K')), NASAPolynomial(coeffs=[13.1676,0.035426,-1.45378e-05,2.63626e-09,-1.78811e-13,49364.6,-29.2097], Tmin=(1416.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(438.999,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH)"""),
)

species(
    label = 'C=C[C]CCC=C(307)',
    structure = SMILES('C=C[C]CCC=C'),
    E0 = (467.449,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16886,0.0653837,-4.32938e-05,1.52102e-08,-2.32626e-12,56319.8,36.0678], Tmin=(100,'K'), Tmax=(1407.59,'K')), NASAPolynomial(coeffs=[9.3673,0.0420859,-1.84665e-05,3.45143e-09,-2.37803e-13,54011.8,-6.28783], Tmin=(1407.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(467.449,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH)"""),
)

species(
    label = 'C=CCC=C[C]C(308)',
    structure = SMILES('C=CCC=C[C]C'),
    E0 = (457.608,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,267.522,267.523,267.523,267.524],'cm^-1')),
        HinderedRotor(inertia=(1.01027,'amu*angstrom^2'), symmetry=1, barrier=(51.3083,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.01027,'amu*angstrom^2'), symmetry=1, barrier=(51.3083,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.181528,'amu*angstrom^2'), symmetry=1, barrier=(9.21918,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.367974,'amu*angstrom^2'), symmetry=1, barrier=(18.6881,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.11483,0.0637079,-3.96552e-05,1.25181e-08,-1.66178e-12,55140.3,36.5179], Tmin=(100,'K'), Tmax=(1634.38,'K')), NASAPolynomial(coeffs=[11.543,0.0381858,-1.62313e-05,2.96337e-09,-2.00247e-13,51731.6,-18.9149], Tmin=(1634.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(457.608,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH)"""),
)

species(
    label = '[CH]CCC=CC=C(309)',
    structure = SMILES('[CH]CCC=CC=C'),
    E0 = (462.57,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.287408,0.0704832,-5.2257e-05,1.97903e-08,-3.01239e-12,55777.3,28.4453], Tmin=(100,'K'), Tmax=(1554.48,'K')), NASAPolynomial(coeffs=[17.1816,0.0270111,-1.03086e-05,1.80008e-09,-1.19113e-13,50524.9,-60.5122], Tmin=(1554.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(462.57,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH)"""),
)

species(
    label = '[CH]CC=CCC=C(310)',
    structure = SMILES('[CH]CC=CCC=C'),
    E0 = (480.044,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10327,0.0628667,-4.06141e-05,1.32412e-08,-1.79648e-12,57840.1,27.4069], Tmin=(100,'K'), Tmax=(1628.91,'K')), NASAPolynomial(coeffs=[12.4348,0.0350402,-1.49893e-05,2.75354e-09,-1.86842e-13,54148.6,-32.7896], Tmin=(1628.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(480.044,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH)"""),
)

species(
    label = 'C=CCC1C=CC1(311)',
    structure = SMILES('C=CCC1C=CC1'),
    E0 = (192.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.58462,0.0326338,6.22686e-05,-1.02068e-07,4.06597e-11,23310.4,24.239], Tmin=(100,'K'), Tmax=(969.371,'K')), NASAPolynomial(coeffs=[14.9731,0.0283634,-1.00028e-05,1.88269e-09,-1.39674e-13,18319.6,-52.2896], Tmin=(969.371,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.937,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene)"""),
)

species(
    label = 'C=CC1[CH]C[CH]C1(312)',
    structure = SMILES('C=CC1[CH]C[CH]C1'),
    E0 = (360.999,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.28074,0.0214208,7.24378e-05,-9.76284e-08,3.56503e-11,43494.6,27.6187], Tmin=(100,'K'), Tmax=(992.617,'K')), NASAPolynomial(coeffs=[8.5494,0.0375309,-1.44257e-05,2.7002e-09,-1.937e-13,40212,-12.844], Tmin=(992.617,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(360.999,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(Cs_S) + radical(cyclopentane)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (479.101,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (409.629,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (522.484,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (487.835,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (338.395,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (432.17,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (472.709,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (374.293,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (364.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (277.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (380.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (390.899,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (540.123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (471.901,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (330.616,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (425.95,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (430.465,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (195.263,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (498.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (560.061,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (551.4,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (618.004,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (451.708,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (491.963,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (473.04,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (418.008,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (424.702,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (430.122,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (267.142,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (474.624,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (442.266,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (537.096,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (346.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (518.547,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (518.547,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (449.557,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (604.666,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (472.641,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (414.564,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (530.258,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (507.001,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (596.544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (741.934,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (507.071,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (411.75,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (475.353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (427.681,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (741.194,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (812.556,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (548.463,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (462.273,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (481.399,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS53',
    E0 = (398.233,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS54',
    E0 = (347.5,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS55',
    E0 = (347.5,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS56',
    E0 = (639.061,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS57',
    E0 = (868.672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS58',
    E0 = (609.662,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS59',
    E0 = (630.067,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS60',
    E0 = (630.067,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS61',
    E0 = (622.536,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS62',
    E0 = (627.606,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS63',
    E0 = (525.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS64',
    E0 = (502.186,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS65',
    E0 = (567.848,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS66',
    E0 = (349.723,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS67',
    E0 = (361.752,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS68',
    E0 = (340.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS69',
    E0 = (329.639,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS70',
    E0 = (518.547,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS71',
    E0 = (560.671,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS72',
    E0 = (612.237,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS73',
    E0 = (585.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS74',
    E0 = (519.317,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS75',
    E0 = (496.853,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS76',
    E0 = (330.058,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS77',
    E0 = (504.474,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS78',
    E0 = (463.408,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS79',
    E0 = (439.515,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS80',
    E0 = (590.156,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS81',
    E0 = (590.156,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS82',
    E0 = (622.206,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS83',
    E0 = (555.506,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS84',
    E0 = (555.506,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS85',
    E0 = (599.41,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS86',
    E0 = (599.41,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS87',
    E0 = (347.55,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS88',
    E0 = (496.028,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS89',
    E0 = (495.081,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS90',
    E0 = (543.527,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS91',
    E0 = (510.109,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS92',
    E0 = (536.567,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS93',
    E0 = (544.874,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS94',
    E0 = (482.983,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS95',
    E0 = (417.401,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS96',
    E0 = (423.332,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS97',
    E0 = (454.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS98',
    E0 = (444.052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS99',
    E0 = (444.137,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS100',
    E0 = (297.618,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS101',
    E0 = (512.392,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS102',
    E0 = (454.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS103',
    E0 = (445.854,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS104',
    E0 = (444.137,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS105',
    E0 = (507.394,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS106',
    E0 = (488.786,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS107',
    E0 = (440.856,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS108',
    E0 = (477.986,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS109',
    E0 = (325.802,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS110',
    E0 = (380.428,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS111',
    E0 = (483.542,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS112',
    E0 = (526.438,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS113',
    E0 = (489.191,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS114',
    E0 = (483.865,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS115',
    E0 = (499.608,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS116',
    E0 = (497.271,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS117',
    E0 = (262.935,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS118',
    E0 = (511.312,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C7H9(3)', 'H(19)'],
    products = ['CHPD(1)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(19)', '[CH]1C=CC=CCC1(85)'],
    products = ['CHPD(1)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(19)', '[C]1=CC=CCCC1(86)'],
    products = ['CHPD(1)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(19)', '[C]1=CCCCC=C1(87)'],
    products = ['CHPD(1)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]1C=CCC[CH]C1(88)'],
    products = ['CHPD(1)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.64935e+10,'s^-1'), n=0.2551, Ea=(25.8154,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad;XH_Rrad_De] + [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[C]1=CCCC[CH]C1(89)'],
    products = ['CHPD(1)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for R2radExo;Y_rad_De;XH_Rrad_NDe
Exact match found for rate rule [R2radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[C]1=CC[CH]CCC1(90)'],
    products = ['CHPD(1)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for R3radExo;Y_rad_NDe;XH_Rrad_NDe
Exact match found for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]1C[CH]CC=CC1(91)'],
    products = ['CHPD(1)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.104e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[C]1=C[CH]CCCC1(92)'],
    products = ['CHPD(1)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]1C=C[CH]CCC1(93)'],
    products = ['CHPD(1)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.036e+09,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[C]1[CH]CCCCC=1(94)'],
    products = ['CHPD(1)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(8.50442e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]1[CH]CCC=CC1(95)'],
    products = ['CHPD(1)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=CCCCC=[CH](96)'],
    products = ['CHPD(1)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.35773e+13,'s^-1'), n=0.0154583, Ea=(6.01101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;Y_rad_out;Ypri_rad_out] for rate rule [R7;CdsingleH_rad_out;CdsinglepriH_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=CC=CCC[CH2](97)'],
    products = ['CHPD(1)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Ypri_rad_out] for rate rule [R7;C_rad_out_2H;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['CHPD(1)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R7;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[C]1CC=CCCC1(99)'],
    products = ['CHPD(1)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(6.84965e+11,'s^-1'), n=0.4135, Ea=(17.2276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;CsJ2C;CH2(C=C)] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C=C)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[C]1C=CCCCC1(100)'],
    products = ['CHPD(1)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(5.65514e+12,'s^-1'), n=-0.428961, Ea=(21.7426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [singletcarbene_CH;CsJ2(C=C);CH2(C)] + [CsJ2-C;CsJ2(C=C);CH] for rate rule [CsJ2-C;CsJ2(C=C);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CHPD(1)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction19',
    reactants = ['H(19)', 'C1=CC2CCC[C]12(106)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 123 used for H_rad;C_rad/OneDeCs2
Exact match found for rate rule [C_rad/OneDeCs2;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction20',
    reactants = ['H(19)', '[CH]1CCC2C=CC12(107)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction21',
    reactants = ['H(19)', '[CH]1CC2C=CC2C1(108)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction22',
    reactants = ['H(19)', '[C]1=CC2CCCC12(109)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH]1C[C]2CCCC12(110)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(5.10299e+10,'s^-1'), n=0.2847, Ea=(23.1459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad_NDe] + [R2radExo;Y_rad;XH_Rrad_NDe] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH]1CC2CCC[C]12(111)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH]1CCC2[CH]CC12(112)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for R3radExo;Y_rad_NDe;XH_Rrad_NDe
Exact match found for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH]1CCC2C[CH]C12(113)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH]1CC2[CH]CC2C1(114)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R4radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH]=CC1[CH]CCC1(115)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_1H;Ypri_rad_out] + [R4;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_H/NonDeC;CdsinglepriH_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH]1C=C[CH]CCC1(93)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_1H;Cpri_rad_out_single] + [R4;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SDS;C_rad_out_H/NonDeC;Cpri_rad_out_H/NonDeC]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]CC1C=CC1[CH2](116)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for R5_SSSS;C_rad_out_2H;Cpri_rad_out_2H
Exact match found for rate rule [R5_SSSS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2]CCC1[CH]C=C1(117)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(2.49159e+11,'s^-1'), n=0.1555, Ea=(7.322,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] + [R5_SSSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R5_SSSS;C_rad_out_H/OneDe;Cpri_rad_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[C]1CC2CCCC12(118)'],
    products = ['C1=CC2CCCC12(101)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(3.23663e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2]C=C[CH]C1CC1(1266)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(2.34e+11,'s^-1'), n=0.21, Ea=(23.5322,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 124 used for R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cs2H
Exact match found for rate rule [R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 23.4 to 23.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2]C[CH]C1C=CC1(1267)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(196.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5_SD_D;doublebond_intra_HNd_pri;radadd_intra_cs] for rate rule [R5_SD_D;doublebond_intra_HNd_pri;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction35',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2][CH]C1C=CCC1(1268)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(196.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R6_SSM_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction36',
    reactants = ['H(19)', '[CH2]C=CC=CC=C(135)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(3.24e+08,'cm^3/(mol*s)'), n=1.64, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2580 used for Cds-CdH_Cds-HH;HJ
Exact match found for rate rule [Cds-CdH_Cds-HH;HJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction37',
    reactants = ['H(19)', '[CH2]CC=CC=C=C(1269)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(4.42e+08,'cm^3/(mol*s)'), n=1.64, Ea=(11.7989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2713 used for Ca_Cds-HH;HJ
Exact match found for rate rule [Ca_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction38',
    reactants = ['C2H4(45)', '[CH]=CC=C[CH2](324)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(28600,'cm^3/(mol*s)'), n=2.41, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 234 used for Cds-HH_Cds-HH;CdsJ-H
Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction39',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['C=C[CH]C=C[CH]C(296)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(9.08185e+06,'s^-1'), n=1.84946, Ea=(92.0377,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;C_rad_out_single;Cs_H_out_H/(Cd-Cd-Cd)] + [R2H_S;C_rad_out_2H;Cs_H_out_H/Cd] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/(Cd-Cd-Cd)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction40',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2]CC=CC=[C]C(1270)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(1.63e+08,'s^-1'), n=1.73, Ea=(207.731,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 123 used for R2H_S;C_rad_out_2H;Cd_H_out_doubleC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['[CH2]C=CC=[C]CC(1271)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 204 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction42',
    reactants = ['[CH2]CC=C[C]=CC(1272)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(3.85113e+09,'s^-1'), n=1.0541, Ea=(193.078,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 288 used for R3H_DS;Cd_rad_out_singleDe_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_DS;Cd_rad_out_singleDe_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction43',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2]C=C[C]=CCC(1273)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(1.71035e+12,'s^-1'), n=1.11009, Ea=(419.408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSD;Y_rad_out;Cd_H_out_single] for rate rule [R4H_SSD;C_rad_out_2H;Cd_H_out_singleDe]
Euclidian distance = 2.44948974278
family: intra_H_migration"""),
)

reaction(
    label = 'reaction44',
    reactants = ['[CH2]CC=[C]C=CC(1274)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(3.33e+08,'s^-1'), n=1.1915, Ea=(103.605,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 284 used for R4H_SDS;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R4H_SDS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction45',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2]C=[C]C=CCC(1275)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(484628,'s^-1'), n=1.705, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSMS;C_rad_out_2H;XH_out] for rate rule [R5H_SSMS;C_rad_out_2H;Cd_H_out_doubleC]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction46',
    reactants = ['[CH2]C[C]=CC=CC(1276)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R5H_DSMS;Cd_rad_out_single;Cs_H_out_2H] for rate rule [R5H_DSMS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction47',
    reactants = ['[CH2][C]=CC=CCC(1277)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(1.27582e+06,'s^-1'), n=1.20683, Ea=(76.1033,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H;Y_rad_out;Cs_H_out_2H] for rate rule [R6H_RSMSR;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction48',
    reactants = ['C2H4(T)(169)', '[CH]=CC=C[CH2](324)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(7.76856e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction49',
    reactants = ['[CH]=C[CH2](321)', '[CH]=CC[CH2](1278)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using an average for rate rule [Cd_rad;Cd_pri_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction50',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2]CC=CC1[CH]C1(1279)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 142 used for R3_D;doublebond_intra_pri_HCd;radadd_intra_cs2H
Exact match found for rate rule [R3_D;doublebond_intra_pri_HCd;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction51',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2]C=CC1[CH]CC1(1280)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(6.76e+10,'s^-1'), n=0.19, Ea=(139.746,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 232 used for R4_Cs_HH_D;doublebond_intra_pri_HCd;radadd_intra_cs2H
Exact match found for rate rule [R4_Cs_HH_D;doublebond_intra_pri_HCd;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction52',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2]CC1[CH]C=CC1(1281)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(1.09944e+09,'s^-1'), n=0.4512, Ea=(158.872,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 95 used for R5_SD_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H
Exact match found for rate rule [R5_SD_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction53',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2]C1[CH]C=CCC1(1282)'],
    transitionState = 'TS53',
    kinetics = Arrhenius(A=(4.00901e+09,'s^-1'), n=0.463766, Ea=(75.7068,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSM_D;doublebond_intra_pri;radadd_intra_cs] for rate rule [R6_SSM_D;doublebond_intra_pri;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction54',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['C=CC=CC=CC(303)'],
    transitionState = 'TS54',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction55',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['C=C=CC=CCC(1283)'],
    transitionState = 'TS55',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction56',
    reactants = ['CH2(T)(33)', '[CH2]C=CC=C[CH2](983)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS56',
    kinetics = Arrhenius(A=(4.4725e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction57',
    reactants = ['CH2(T)(33)', '[CH]=CC=CC[CH2](1284)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS57',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction58',
    reactants = ['H(19)', '[CH2]CC=C=CC=C(1285)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS58',
    kinetics = Arrhenius(A=(1.149e+09,'cm^3/(mol*s)'), n=1.595, Ea=(16.7946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-OneDeH;HJ] for rate rule [Ca_Cds-CdH;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction59',
    reactants = ['[CH2]CC=[C]CC=C(289)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS59',
    kinetics = Arrhenius(A=(1.448e+10,'s^-1'), n=0.82, Ea=(156.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 154 used for R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction60',
    reactants = ['[CH2]CC=CC[C]=C(297)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS60',
    kinetics = Arrhenius(A=(1.448e+10,'s^-1'), n=0.82, Ea=(156.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 154 used for R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction61',
    reactants = ['[CH2]C[C]=CCC=C(286)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS61',
    kinetics = Arrhenius(A=(1.182e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_Cs;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction62',
    reactants = ['[CH]=CCC=CC[CH2](300)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS62',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction63',
    reactants = ['[CH2][CH]CC=CC=C(172)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS63',
    kinetics = Arrhenius(A=(6.92799e+06,'s^-1'), n=1.7075, Ea=(114.432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4H_SDS;Y_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction64',
    reactants = ['[CH]=C[CH]C=CCC(1286)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS64',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R7HJ_2;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction65',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2]CC1[CH]C1C=C(1287)'],
    transitionState = 'TS65',
    kinetics = Arrhenius(A=(4.00063e+13,'s^-1'), n=-0.283562, Ea=(245.321,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3;doublebond_intra_pri_HNd_Cs;radadd_intra_csHDe] for rate rule [R3_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction66',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH]1C=C[CH]CCC1(93)'],
    transitionState = 'TS66',
    kinetics = Arrhenius(A=(114000,'s^-1'), n=1.2, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 46 used for R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction67',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['C7H10(4)'],
    transitionState = 'TS67',
    kinetics = Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction68',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['C=CC=C=CCC(1288)'],
    transitionState = 'TS68',
    kinetics = Arrhenius(A=(2.59e+08,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad_De] for rate rule [R4radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction69',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['C=CC1C=CCC1(1289)'],
    transitionState = 'TS69',
    kinetics = Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;C_rad_out_2H;Cpri_rad_out_single] for rate rule [R5_SSDS;C_rad_out_2H;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction70',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['[CH2]CC1C=CC1[CH2](116)'],
    transitionState = 'TS70',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(196.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5_SD_D;doublebond_intra;radadd_intra_csHNd] for rate rule [R5_SD_D;doublebond_intra_2H_pri;radadd_intra_csHNd]
Euclidian distance = 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction71',
    reactants = ['CH2(T)(33)', 'C=CC=CC=C(1014)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS71',
    kinetics = Arrhenius(A=(0.18583,'m^3/(mol*s)'), n=2.36967, Ea=(33.8986,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-CdH;YJ] for rate rule [Cds-HH_Cds-CdH;CH2_triplet]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction72',
    reactants = ['[CH2]CC[C]=CC=C(173)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS72',
    kinetics = Arrhenius(A=(2.66329e+10,'s^-1'), n=0.993, Ea=(157.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction73',
    reactants = ['[CH2]CCC=[C]C=C(175)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS73',
    kinetics = Arrhenius(A=(6.1583e+09,'s^-1'), n=0.92705, Ea=(170.178,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_DS;Cd_rad_out_single;Cs_H_out_H/NonDeC] + [R3H_DS;Cd_rad_out_singleDe_Cd;Cs_H_out] for rate rule [R3H_DS;Cd_rad_out_singleDe_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction74',
    reactants = ['[CH2]CCC=C[C]=C(176)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS74',
    kinetics = Arrhenius(A=(2.22e+08,'s^-1'), n=1.1915, Ea=(103.605,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R4H_SDS;Cd_rad_out_Cd;Cs_H_out] for rate rule [R4H_SDS;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction75',
    reactants = ['[CH]=CC=CCC[CH2](97)'],
    products = ['[CH2]C=CC=CC[CH2](98)'],
    transitionState = 'TS75',
    kinetics = Arrhenius(A=(272000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R5H_DSMS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction76',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['C=CC=CC1CC1(1290)'],
    transitionState = 'TS76',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(550,'K'), Tmax=(650,'K'), comment="""Estimated using template [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_H/OneDe;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction1',
    reactants = ['CH2CHCHCH(170)', 'CH2CHCH2(77)'],
    products = ['C7H10(4)'],
    transitionState = 'TS77',
    kinetics = Arrhenius(A=(1.28206e+10,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cd_rad] for rate rule [C_rad/H2/Cd;Cd_pri_rad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH2]C=CC=C(162)', 'C2H3(44)'],
    products = ['C7H10(4)'],
    transitionState = 'TS78',
    kinetics = Arrhenius(A=(1.28206e+10,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C_pri_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(19)', '[CH2]C=CC=CC=C(135)'],
    products = ['C7H10(4)'],
    transitionState = 'TS79',
    kinetics = Arrhenius(A=(8.28e-13,'cm^3/(molecule*s)'), n=0.611, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 53 used for C_rad/H/CdCd;H_rad
Exact match found for rate rule [C_rad/H/CdCd;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -1.8 to -1.8 kJ/mol.
Ea raised from -1.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(19)', 'C=CC=[C]CC=C(279)'],
    products = ['C7H10(4)'],
    transitionState = 'TS80',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(19)', 'C=[C]CC=CC=C(280)'],
    products = ['C7H10(4)'],
    transitionState = 'TS81',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H3(44)', '[CH]=CCC=C(281)'],
    products = ['C7H10(4)'],
    transitionState = 'TS82',
    kinetics = Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 89 used for Cd_pri_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction7',
    reactants = ['H(19)', 'C=C[C]=CCC=C(282)'],
    products = ['C7H10(4)'],
    transitionState = 'TS83',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction8',
    reactants = ['H(19)', 'C=[C]C=CCC=C(283)'],
    products = ['C7H10(4)'],
    transitionState = 'TS84',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction9',
    reactants = ['H(19)', '[CH]=CCC=CC=C(284)'],
    products = ['C7H10(4)'],
    transitionState = 'TS85',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(19)', '[CH]=CC=CCC=C(186)'],
    products = ['C7H10(4)'],
    transitionState = 'TS86',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C[CH]C[CH]C=C(285)'],
    products = ['C7H10(4)'],
    transitionState = 'TS87',
    kinetics = Arrhenius(A=(5.89319e+10,'s^-1'), n=0.2847, Ea=(27.8529,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_De;XH_Rrad_De] + [R2radExo;Y_rad_De;XH_Rrad] for rate rule [R2radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C[C]=CCC=C(286)'],
    products = ['C7H10(4)'],
    transitionState = 'TS88',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction89',
    reactants = ['C=[C]C[CH]CC=C(287)'],
    products = ['C7H10(4)'],
    transitionState = 'TS89',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for R2radExo;Y_rad_De;XH_Rrad_NDe
Exact match found for rate rule [R2radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]CC[C]=CC=C(173)'],
    products = ['C7H10(4)'],
    transitionState = 'TS90',
    kinetics = Arrhenius(A=(5.2748e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=[C]CC[CH]C=C(288)'],
    products = ['C7H10(4)'],
    transitionState = 'TS91',
    kinetics = Arrhenius(A=(1.08e+10,'s^-1'), n=-0.305, Ea=(93.094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3;Y_rad_De;XH_Rrad_De] for rate rule [R3radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]CC=[C]CC=C(289)'],
    products = ['C7H10(4)'],
    transitionState = 'TS92',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction93',
    reactants = ['[CH]=CC[CH]CC=C(290)'],
    products = ['C7H10(4)'],
    transitionState = 'TS93',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=CC=[C]C[CH]C(291)'],
    products = ['C7H10(4)'],
    transitionState = 'TS94',
    kinetics = Arrhenius(A=(1.34494e+09,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=CC[C]=C[CH]C(292)'],
    products = ['C7H10(4)'],
    transitionState = 'TS95',
    kinetics = Arrhenius(A=(2.328e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]=C[CH]CCC=C(293)'],
    products = ['C7H10(4)'],
    transitionState = 'TS96',
    kinetics = Arrhenius(A=(1.02844e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]CCC=[C]C=C(175)'],
    products = ['C7H10(4)'],
    transitionState = 'TS97',
    kinetics = Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH]=CCC[CH]C=C(294)'],
    products = ['C7H10(4)'],
    transitionState = 'TS98',
    kinetics = Arrhenius(A=(5.18e+08,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad_De] for rate rule [R4radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C[C]=CC[CH]C(295)'],
    products = ['C7H10(4)'],
    transitionState = 'TS99',
    kinetics = Arrhenius(A=(5.55988e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=C[CH]C=C[CH]C(296)'],
    products = ['C7H10(4)'],
    transitionState = 'TS100',
    kinetics = Arrhenius(A=(5.55988e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]CC=CC[C]=C(297)'],
    products = ['C7H10(4)'],
    transitionState = 'TS101',
    kinetics = Arrhenius(A=(3.70659e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]CCC=C[C]=C(176)'],
    products = ['C7H10(4)'],
    transitionState = 'TS102',
    kinetics = Arrhenius(A=(3.70659e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=[C]CC=C[CH]C(298)'],
    products = ['C7H10(4)'],
    transitionState = 'TS103',
    kinetics = Arrhenius(A=(5.55988e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad_De;XH_Rrad] for rate rule [R6radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=[C]C=CC[CH]C(299)'],
    products = ['C7H10(4)'],
    transitionState = 'TS104',
    kinetics = Arrhenius(A=(5.55988e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad_De;XH_Rrad] for rate rule [R6radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH]=CCC=CC[CH2](300)'],
    products = ['C7H10(4)'],
    transitionState = 'TS105',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH]=CC=CCC[CH2](97)'],
    products = ['C7H10(4)'],
    transitionState = 'TS106',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH]=CCC=C[CH]C(301)'],
    products = ['C7H10(4)'],
    transitionState = 'TS107',
    kinetics = Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH]=CC=CC[CH]C(302)'],
    products = ['C7H10(4)'],
    transitionState = 'TS108',
    kinetics = Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C7H10(4)'],
    products = ['C=CC=CC=CC(303)'],
    transitionState = 'TS109',
    kinetics = Arrhenius(A=(9.66e+08,'s^-1'), n=1.162, Ea=(185.28,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_pentadiene;CH2(C)_1;unsaturated_end] for rate rule [1_3_pentadiene;CH2(C)_1;CdH2_2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C1=CC2CC2CC1(304)'],
    products = ['C7H10(4)'],
    transitionState = 'TS110',
    kinetics = Arrhenius(A=(1.24e+10,'s^-1'), n=1.27, Ea=(274.47,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [cyclohexene] for rate rule [cyclohexene_1inring]
Euclidian distance = 1.0
family: Intra_Retro_Diels_alder_bicyclic"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=CC[C]CC=C(305)'],
    products = ['C7H10(4)'],
    transitionState = 'TS111',
    kinetics = Arrhenius(A=(1.36993e+12,'s^-1'), n=0.4135, Ea=(17.2276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;CsJ2C;CH2(C=C)] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C=C)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 4.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C=CC=CC[C]C(306)'],
    products = ['C7H10(4)'],
    transitionState = 'TS112',
    kinetics = Arrhenius(A=(4.85495e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH3]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction38',
    reactants = ['C=C[C]CCC=C(307)'],
    products = ['C7H10(4)'],
    transitionState = 'TS113',
    kinetics = Arrhenius(A=(5.65514e+12,'s^-1'), n=-0.428961, Ea=(21.7426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [singletcarbene_CH;CsJ2(C=C);CH2(C)] + [CsJ2-C;CsJ2(C=C);CH] for rate rule [CsJ2-C;CsJ2(C=C);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction39',
    reactants = ['C=CCC=C[C]C(308)'],
    products = ['C7H10(4)'],
    transitionState = 'TS114',
    kinetics = Arrhenius(A=(7.00341e+13,'s^-1'), n=-1.27142, Ea=(26.2576,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(C=C);CH] for rate rule [CsJ2-C;CsJ2(C=C);CH3]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction40',
    reactants = ['[CH]CCC=CC=C(309)'],
    products = ['C7H10(4)'],
    transitionState = 'TS115',
    kinetics = Arrhenius(A=(2.90176e+13,'s^-1'), n=-0.332469, Ea=(37.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [singletcarbene_CH;singletcarbene;CH2(C)] + [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH2(C)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction41',
    reactants = ['[CH]CC=CCC=C(310)'],
    products = ['C7H10(4)'],
    transitionState = 'TS116',
    kinetics = Arrhenius(A=(6.84965e+11,'s^-1'), n=0.4135, Ea=(17.2276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;singletcarbene;CH2(C=C)] for rate rule [CsJ2-C;CsJ2H;CH2(C=C)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction42',
    reactants = ['C7H10(4)'],
    products = ['C=CCC1C=CC1(311)'],
    transitionState = 'TS117',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction43',
    reactants = ['C=CC1[CH]C[CH]C1(312)'],
    products = ['C7H10(4)'],
    transitionState = 'TS118',
    kinetics = Arrhenius(A=(7.69248e+14,'s^-1'), n=-0.917475, Ea=(150.312,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for R5JJ
Exact match found for rate rule [R5JJ]
Euclidian distance = 0
family: 1,4_Cyclic_birad_scission"""),
)

network(
    label = '1',
    isomers = [
        'CHPD(1)',
        'C1=CC2CCCC12(101)',
        '[CH2]C=CC=CC[CH2](98)',
        'C7H10(4)',
    ],
    reactants = [
        ('C7H9(3)', 'H(19)'),
        ('H(19)', '[CH]1C=CC=CCC1(85)'),
        ('[CH2]C=CC=C(162)', 'C2H3(44)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

