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 = '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 = '[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'),
    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 = '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 = '[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 = '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 = '[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 = '[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 = '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 = '[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 = '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 = '[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 = '[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 = '[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 = '[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[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(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]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=[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=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 = '[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 = '[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 = '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 = '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 = (504.474,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (463.408,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (439.515,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (590.156,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (590.156,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (622.206,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (555.506,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (555.506,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (599.41,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (599.41,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (347.55,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (345.388,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (496.028,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (495.081,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (543.527,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (510.109,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (536.567,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (544.874,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (482.983,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (417.401,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (423.332,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (454.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (444.052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (444.137,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (297.618,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (512.392,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (454.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (445.854,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (444.137,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (507.394,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (488.786,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (440.856,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (477.986,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (325.802,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (380.428,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (483.542,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (526.438,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (489.191,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (483.865,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (499.608,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (497.271,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (262.935,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (511.312,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CH2CHCHCH(170)', 'CH2CHCH2(77)'],
    products = ['C7H10(4)'],
    transitionState = 'TS1',
    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 = 'TS2',
    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 = 'TS3',
    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 = 'TS4',
    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 = 'TS5',
    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 = 'TS6',
    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 = 'TS7',
    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 = 'TS8',
    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 = 'TS9',
    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 = 'TS10',
    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 = 'TS11',
    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 = 'reaction12',
    reactants = ['[CH2]C=CC=CC[CH2](98)'],
    products = ['C7H10(4)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['[CH2]C[C]=CCC=C(286)'],
    products = ['C7H10(4)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['C=[C]C[CH]CC=C(287)'],
    products = ['C7H10(4)'],
    transitionState = 'TS14',
    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 = 'TS15',
    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 = 'TS16',
    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 = 'TS17',
    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 = 'reaction18',
    reactants = ['[CH]=CC[CH]CC=C(290)'],
    products = ['C7H10(4)'],
    transitionState = 'TS18',
    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 = 'TS19',
    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 = 'TS20',
    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 = 'TS21',
    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 = 'TS22',
    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 = 'TS23',
    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 = 'TS24',
    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 = 'TS25',
    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 = 'TS26',
    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 = 'TS27',
    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 = 'TS28',
    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 = 'TS29',
    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 = 'TS30',
    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 = 'TS31',
    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 = 'TS32',
    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 = 'TS33',
    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 = 'TS34',
    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 = 'TS35',
    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 = 'TS36',
    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 = 'TS37',
    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 = 'TS38',
    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 = 'TS39',
    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 = 'TS40',
    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 = 'TS41',
    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 = 'TS42',
    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 = 'TS43',
    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 = '25',
    isomers = [
        'C7H10(4)',
    ],
    reactants = [
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '25',
    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,
)

