species(
    label = 'C=C([O])C1[CH]C=CCCC1(2229)',
    structure = SMILES('C=C([O])C1[CH]C=CCCC1'),
    E0 = (113.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.260949,0.018523,0.000240441,-3.68747e-07,1.56178e-10,13859.3,34.0469], Tmin=(100,'K'), Tmax=(908.535,'K')), NASAPolynomial(coeffs=[45.2131,-0.0129624,1.76543e-05,-3.64977e-09,2.35042e-13,-1177.45,-216.31], Tmin=(908.535,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(113.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(C=C(C)OJ) + radical(Allyl_S)"""),
)

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

species(
    label = 'CH2CO(43)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C1([O])C2C=CCCCC21(2724)',
    structure = SMILES('[CH2]C1([O])C2C=CCCCC21'),
    E0 = (304.741,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.39474,0.0510012,7.4929e-05,-1.28362e-07,5.04515e-11,36806.8,28.7723], Tmin=(100,'K'), Tmax=(995.142,'K')), NASAPolynomial(coeffs=[19.783,0.0425157,-1.69586e-05,3.32117e-09,-2.47074e-13,29509.3,-81.9479], Tmin=(995.142,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(304.741,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_7_ane) - ring(Cycloheptane) - ring(Cyclopropane) + ring(Cycloheptene) + ring(Cyclopropane) + radical(CJC(C)2O) + radical(CC(C)2OJ)"""),
)

species(
    label = 'C=C1OC2[CH]CCCC1[CH]2(2761)',
    structure = SMILES('C=C1OC2[CH]CCCC1[CH]2'),
    E0 = (147.658,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.32941,0.0941884,-2.67482e-05,-4.24781e-08,2.5271e-11,17971.6,5.17191], Tmin=(100,'K'), Tmax=(981.331,'K')), NASAPolynomial(coeffs=[27.3001,0.030693,-1.1013e-05,2.07678e-09,-1.53564e-13,9790.95,-145.461], Tmin=(981.331,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(147.658,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(PolycyclicRing) + radical(CCJCO) + radical(CCJCO)"""),
)

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 = 'C=C([O])C1=CC=CCCC1(2762)',
    structure = SMILES('C=C([O])C1=CC=CCCC1'),
    E0 = (46.9692,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,350,440,435,1725,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (135.183,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.36339,0.102024,-6.70822e-05,3.58881e-09,8.93474e-12,5856.46,18.3042], Tmin=(100,'K'), Tmax=(974.906,'K')), NASAPolynomial(coeffs=[24.8499,0.029756,-1.0179e-05,1.8009e-09,-1.2668e-13,-931.41,-116.093], Tmin=(974.906,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(46.9692,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C1C=C=CCCC1(2763)',
    structure = SMILES('C=C([O])C1C=C=CCCC1'),
    E0 = (191.365,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,350,440,435,1725,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (135.183,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.33942,0.0826519,-4.33081e-05,2.63852e-09,3.41987e-12,23182.8,28.5088], Tmin=(100,'K'), Tmax=(1129.98,'K')), NASAPolynomial(coeffs=[16.7029,0.0426558,-1.72046e-05,3.16132e-09,-2.18735e-13,18033.3,-61.5365], Tmin=(1129.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(191.365,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C]=O(360)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97567e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02477e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CJC=O) + radical(CsCJ=O)"""),
)

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

species(
    label = 'C=C([O])[C]1CC=CCCC1(2764)',
    structure = SMILES('[CH2]C([O])=C1CC=CCCC1'),
    E0 = (118.462,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0302832,0.0281918,0.000212143,-3.41116e-07,1.47248e-10,14449.5,36.7475], Tmin=(100,'K'), Tmax=(904.208,'K')), NASAPolynomial(coeffs=[45.4118,-0.0139071,1.83372e-05,-3.84126e-09,2.52322e-13,-265.138,-213.834], Tmin=(904.208,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(118.462,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C1C[C]=CCCC1(2765)',
    structure = SMILES('C=C([O])C1C[C]=CCCC1'),
    E0 = (210.347,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,350,440,435,1725,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0347381,0.0282891,0.000206896,-3.31224e-07,1.42323e-10,25496.9,36.4391], Tmin=(100,'K'), Tmax=(906.98,'K')), NASAPolynomial(coeffs=[43.9359,-0.0109009,1.63168e-05,-3.41559e-09,2.21798e-13,11181.8,-206.087], Tmin=(906.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(210.347,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(Cds_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C1[CH]CCC=CC1(2766)',
    structure = SMILES('C=C([O])C1[CH]CCC=CC1'),
    E0 = (167.047,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,350,440,435,1725,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.257233,0.0224975,0.00022013,-3.41959e-07,1.45164e-10,20281.8,37.7224], Tmin=(100,'K'), Tmax=(909.699,'K')), NASAPolynomial(coeffs=[43.0559,-0.00951491,1.53972e-05,-3.20229e-09,2.04998e-13,6032.88,-200.224], Tmin=(909.699,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.047,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(C=C(C)OJ) + radical(Cs_S)"""),
)

species(
    label = 'C=C(O)[C]1[CH]C=CCCC1(2767)',
    structure = SMILES('[CH2]C(O)=C1[CH]C=CCCC1'),
    E0 = (82.3818,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0803653,0.0197843,0.000257404,-4.03359e-07,1.73454e-10,10120.9,35.0979], Tmin=(100,'K'), Tmax=(901.946,'K')), NASAPolynomial(coeffs=[51.4129,-0.0244672,2.48036e-05,-5.11349e-09,3.38137e-13,-6656.75,-249.528], Tmin=(901.946,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(82.3818,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(C=CCJC=C) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]=C(O)C1[CH]C=CCCC1(2768)',
    structure = SMILES('[CH]=C(O)C1[CH]C=CCCC1'),
    E0 = (222.909,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3120,650,792.5,1650,3615,1277.5,1000,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.175797,0.0259656,0.000231587,-3.69025e-07,1.58647e-10,27021.9,34.5173], Tmin=(100,'K'), Tmax=(907.063,'K')), NASAPolynomial(coeffs=[49.2135,-0.0191909,2.07659e-05,-4.2454e-09,2.75767e-13,10959.8,-238.089], Tmin=(907.063,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(222.909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(Allyl_S) + radical(Cds_P)"""),
)

species(
    label = 'C=C([O])C1CC=[C]CCC1(2769)',
    structure = SMILES('C=C([O])C1CC=[C]CCC1'),
    E0 = (210.347,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0347381,0.0282891,0.000206896,-3.31224e-07,1.42323e-10,25496.9,36.4391], Tmin=(100,'K'), Tmax=(906.98,'K')), NASAPolynomial(coeffs=[43.9359,-0.0109009,1.63168e-05,-3.41559e-09,2.21798e-13,11181.8,-206.087], Tmin=(906.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(210.347,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(C=C(C)OJ) + radical(Cds_S)"""),
)

species(
    label = 'C=C(O)C1[CH]CC[CH]C=C1(2739)',
    structure = SMILES('C=C(O)C1[CH]C=CCC[CH]1'),
    E0 = (170.355,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3615,1277.5,1000,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.093447,0.0211862,0.00023688,-3.68041e-07,1.56464e-10,20690.2,35.7031], Tmin=(100,'K'), Tmax=(909.766,'K')), NASAPolynomial(coeffs=[46.8617,-0.0154009,1.84941e-05,-3.77477e-09,2.41982e-13,5185.06,-223.95], Tmin=(909.766,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(170.355,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(Allyl_S) + radical(Cs_S)"""),
)

species(
    label = 'C=C([O])C1C[CH]CC=CC1(2770)',
    structure = SMILES('C=C([O])C1C[CH]CC=CC1'),
    E0 = (166.963,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,350,440,435,1725,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.342418,0.0239107,0.000208676,-3.25652e-07,1.38586e-10,20265.7,37.4252], Tmin=(100,'K'), Tmax=(907.384,'K')), NASAPolynomial(coeffs=[40.728,-0.00622,1.39911e-05,-2.9812e-09,1.92904e-13,6847.97,-187.038], Tmin=(907.384,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.963,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(RCCJCC) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C1CC=C[CH]CC1(2771)',
    structure = SMILES('C=C([O])C1CC=C[CH]CC1'),
    E0 = (113.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,350,440,435,1725,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.260949,0.018523,0.000240441,-3.68747e-07,1.56178e-10,13859.3,34.0469], Tmin=(100,'K'), Tmax=(908.535,'K')), NASAPolynomial(coeffs=[45.2131,-0.0129624,1.76543e-05,-3.64977e-09,2.35042e-13,-1177.45,-216.31], Tmin=(908.535,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(113.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(C=C(C)OJ) + radical(Allyl_S)"""),
)

species(
    label = '[CH]=C([O])C1CC=CCCC1(2772)',
    structure = SMILES('[CH]=C([O])C1CC=CCCC1'),
    E0 = (219.601,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,350,440,435,1725,3120,650,792.5,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0108979,0.0272629,0.000214891,-3.4302e-07,1.47383e-10,26613.5,36.5327], Tmin=(100,'K'), Tmax=(906.743,'K')), NASAPolynomial(coeffs=[45.405,-0.0133,1.76662e-05,-3.67222e-09,2.38724e-13,11808.8,-214.347], Tmin=(906.743,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(219.601,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C(O)C1[CH]C=CC[CH]C1(2773)',
    structure = SMILES('C=C(O)C1[CH]C=CC[CH]C1'),
    E0 = (170.271,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,350,440,435,1725,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.17802,0.0226071,0.000225397,-3.51692e-07,1.49866e-10,20674.1,35.408], Tmin=(100,'K'), Tmax=(907.66,'K')), NASAPolynomial(coeffs=[44.5353,-0.0121087,1.70895e-05,-3.55406e-09,2.29919e-13,5999.56,-210.772], Tmin=(907.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(170.271,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(RCCJCC) + radical(Allyl_S)"""),
)

species(
    label = 'C=C(O)C1[CH][C]=CCCC1(2774)',
    structure = SMILES('C=C(O)C1[CH][C]=CCCC1'),
    E0 = (213.655,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,350,440,435,1725,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.129949,0.0269892,0.000223603,-3.57244e-07,1.53594e-10,25905.2,34.423], Tmin=(100,'K'), Tmax=(907.285,'K')), NASAPolynomial(coeffs=[47.7439,-0.0167909,1.94159e-05,-3.98863e-09,2.58829e-13,10333.1,-229.826], Tmin=(907.285,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(213.655,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = 'C=C(O)C1[CH]C=C[CH]CC1(2775)',
    structure = SMILES('C=C(O)C1[CH]C=C[CH]CC1'),
    E0 = (116.925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,350,440,435,1725,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0965498,0.0172194,0.000257161,-3.94787e-07,1.67458e-10,14267.7,32.0297], Tmin=(100,'K'), Tmax=(908.7,'K')), NASAPolynomial(coeffs=[49.0205,-0.0188512,2.07528e-05,-4.22266e-09,2.7206e-13,-2025.93,-240.045], Tmin=(908.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(116.925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(Allyl_S) + radical(Allyl_S)"""),
)

species(
    label = 'C=C(O)C1[CH]C=[C]CCC1(2776)',
    structure = SMILES('C=C(O)C1[CH]C=[C]CCC1'),
    E0 = (213.655,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,350,440,435,1725,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.129949,0.0269892,0.000223603,-3.57244e-07,1.53594e-10,25905.2,34.423], Tmin=(100,'K'), Tmax=(907.285,'K')), NASAPolynomial(coeffs=[47.7439,-0.0167909,1.94159e-05,-3.98863e-09,2.58829e-13,10333.1,-229.826], Tmin=(907.285,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(213.655,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = '[CH]1C=CCCCC1[C]1CO1(2777)',
    structure = SMILES('[CH]1C=CCCCC1[C]1CO1'),
    E0 = (258.718,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.435978,0.0193232,0.000232169,-3.59103e-07,1.54285e-10,31300.6,31.8693], Tmin=(100,'K'), Tmax=(894.018,'K')), NASAPolynomial(coeffs=[41.9101,-0.00980223,1.85622e-05,-4.09196e-09,2.78384e-13,17633.1,-198.537], Tmin=(894.018,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(258.718,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Ethylene_oxide) + ring(Cycloheptene) + radical(Allyl_S) + radical(C2CsJO)"""),
)

species(
    label = 'C=C([O])C1CCCC2[CH]C21(2778)',
    structure = SMILES('C=C([O])C1CCCC2[CH]C21'),
    E0 = (246.656,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.383553,0.0596148,3.03961e-05,-7.42053e-08,3.01968e-11,29813.4,32.3027], Tmin=(100,'K'), Tmax=(1013.32,'K')), NASAPolynomial(coeffs=[15.9264,0.0452725,-1.7964e-05,3.39467e-09,-2.43633e-13,24249.8,-54.7977], Tmin=(1013.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.656,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(s2_3_6_ane) + radical(bicyclo[4.1.0]heptane-C3-7) + radical(C=C(C)OJ)"""),
)

species(
    label = '[O][C]1CC2C=CCCCC12(2779)',
    structure = SMILES('[O][C]1CC2C=CCCCC12'),
    E0 = (156.541,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.45161,0.107092,-8.59385e-05,3.50046e-08,-5.71799e-12,19034.3,4.02781], Tmin=(100,'K'), Tmax=(1454.81,'K')), NASAPolynomial(coeffs=[23.2918,0.0390595,-1.57931e-05,2.8605e-09,-1.94227e-13,11834.9,-124.621], Tmin=(1454.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.541,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclobutane) + ring(Cycloheptene) + ring(Cyclobutane) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

species(
    label = 'C=C1OC2[CH][CH]C1CCC2(2678)',
    structure = SMILES('C=C1OC2[CH][CH]C1CCC2'),
    E0 = (117.185,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.39034,0.100314,-5.45459e-05,-5.82532e-09,1.03006e-11,14304,5.24383], Tmin=(100,'K'), Tmax=(1028.27,'K')), NASAPolynomial(coeffs=[24.5518,0.0360353,-1.42232e-05,2.68244e-09,-1.92424e-13,7032.07,-130.053], Tmin=(1028.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(PolycyclicRing) + radical(CCJCO) + radical(cycloheptane)"""),
)

species(
    label = '[CH2]CCC=CC=CC(=C)[O](2780)',
    structure = SMILES('[CH2]CCC=CC=CC(=C)[O]'),
    E0 = (192.4,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,350,440,435,1725,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.38753,0.105447,-8.17115e-05,2.36091e-08,6.69789e-13,23345.8,39.4601], Tmin=(100,'K'), Tmax=(1002.85,'K')), NASAPolynomial(coeffs=[22.734,0.0341125,-1.2225e-05,2.15298e-09,-1.48e-13,17256.8,-83.2181], Tmin=(1002.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.4,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(511.34,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(RCCJ)"""),
)

species(
    label = 'C=C(O)C1=CC=CCCC1(2781)',
    structure = SMILES('C=C(O)C1=CC=CCCC1'),
    E0 = (-90.8356,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.70813,0.105739,-5.86338e-05,-1.47662e-08,1.75345e-11,-10701.5,18.0408], Tmin=(100,'K'), Tmax=(956.92,'K')), NASAPolynomial(coeffs=[28.4617,0.0266105,-8.24483e-06,1.43778e-09,-1.03612e-13,-18626.7,-137.423], Tmin=(956.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-90.8356,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene)"""),
)

species(
    label = 'C=C(O)C1C=C=CCCC1(2782)',
    structure = SMILES('C=C(O)C1C=C=CCCC1'),
    E0 = (53.5602,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.637416,0.0859188,-3.38105e-05,-1.6256e-08,1.18647e-11,6622.69,28.0713], Tmin=(100,'K'), Tmax=(1033.83,'K')), NASAPolynomial(coeffs=[19.5026,0.0408173,-1.59942e-05,2.96411e-09,-2.09117e-13,704.374,-78.2459], Tmin=(1033.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.5602,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = 'C=C([O])[CH]C1C=CCCC1(2748)',
    structure = SMILES('[CH2]C([O])=CC1C=CCCC1'),
    E0 = (96.5702,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.336718,0.077403,-9.22347e-06,-4.29466e-08,2.19182e-11,11786.8,32.4677], Tmin=(100,'K'), Tmax=(990.176,'K')), NASAPolynomial(coeffs=[19.1218,0.0399111,-1.4711e-05,2.68227e-09,-1.89774e-13,5917.78,-71.3939], Tmin=(990.176,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(96.5702,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'C=C([O])C1[CH]CCCC=C1(2228)',
    structure = SMILES('C=C([O])C1[CH]CCCC=C1'),
    E0 = (166.499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4621.88,'J/mol'), sigma=(7.77991,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=721.93 K, Pc=22.27 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0172044,0.0340656,0.000179494,-2.9441e-07,1.26911e-10,20218.7,36.1979], Tmin=(100,'K'), Tmax=(909.497,'K')), NASAPolynomial(coeffs=[40.6837,-0.00472382,1.24674e-05,-2.6529e-09,1.70052e-13,7028.59,-187.983], Tmin=(909.497,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.499,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(C=C(C)OJ) + radical(Cs_S)"""),
)

species(
    label = 'C=C1OC2C=CCCCC12(2783)',
    structure = SMILES('C=C1OC2C=CCCCC12'),
    E0 = (-139.994,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.23818,0.0899691,-1.17874e-05,-5.88915e-08,3.11008e-11,-16626.2,1.31439], Tmin=(100,'K'), Tmax=(980.318,'K')), NASAPolynomial(coeffs=[27.9167,0.0301966,-1.08935e-05,2.08933e-09,-1.5684e-13,-25186.5,-153.267], Tmin=(980.318,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-139.994,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Oxetane) + ring(Cycloheptene) + ring(Oxetane)"""),
)

species(
    label = 'O(20)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'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-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=[C]C1[CH]C=CCCC1(2784)',
    structure = SMILES('C=[C]C1[CH]C=CCCC1'),
    E0 = (428.213,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (120.192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.87396,0.00825009,0.000246057,-3.61608e-07,1.50469e-10,51671.2,30.7609], Tmin=(100,'K'), Tmax=(911.515,'K')), NASAPolynomial(coeffs=[40.5337,-0.00846783,1.46793e-05,-3.03564e-09,1.91858e-13,37905.6,-192.75], Tmin=(911.515,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(428.213,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = '[CH2]C1([O])C2C=CC1CCC2(2785)',
    structure = SMILES('[CH2]C1([O])C2C=CC1CCC2'),
    E0 = (267.122,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0759586,0.0635472,3.19951e-05,-8.31663e-08,3.48624e-11,32288.7,25.8718], Tmin=(100,'K'), Tmax=(1000.01,'K')), NASAPolynomial(coeffs=[19.0695,0.0416563,-1.62923e-05,3.10704e-09,-2.26186e-13,25785.8,-79.282], Tmin=(1000.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(267.122,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_5_6_ene_5) + radical(CJC(C)2O) + radical(CC(C)2OJ)"""),
)

species(
    label = 'C=C([O])C1C=CC=CCC1(2786)',
    structure = SMILES('C=C([O])C1C=CC=CCC1'),
    E0 = (67.7985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (135.183,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.2349,0.101924,-7.86645e-05,2.43158e-08,-6.47541e-13,8354.16,18.868], Tmin=(100,'K'), Tmax=(1045.05,'K')), NASAPolynomial(coeffs=[22.123,0.0343165,-1.29086e-05,2.32538e-09,-1.61073e-13,2281.91,-100.544], Tmin=(1045.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(67.7985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C1C=CC[CH]CC1(2730)',
    structure = SMILES('C=C([O])C1C=CC[CH]CC1'),
    E0 = (166.415,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.102615,0.0354759,0.000168053,-2.7812e-07,1.20342e-10,20202.5,35.8998], Tmin=(100,'K'), Tmax=(906.879,'K')), NASAPolynomial(coeffs=[38.3556,-0.0014285,1.1061e-05,-2.43175e-09,1.57952e-13,7843.76,-174.796], Tmin=(906.879,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.415,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(RCCJCC) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C1C=[C]CCCC1(2734)',
    structure = SMILES('C=C([O])C1C=[C]CCCC1'),
    E0 = (209.799,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,350,440,435,1725,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.204422,0.0398462,0.000166303,-2.83736e-07,1.24099e-10,25433.7,34.9115], Tmin=(100,'K'), Tmax=(906.426,'K')), NASAPolynomial(coeffs=[41.5618,-0.00610653,1.3385e-05,-2.86573e-09,1.86812e-13,12178.2,-193.836], Tmin=(906.426,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(209.799,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(C=C(C)OJ) + radical(Cds_S)"""),
)

species(
    label = 'C=C([O])C1C=CCC[CH]C1(2728)',
    structure = SMILES('C=C([O])C1C=CCC[CH]C1'),
    E0 = (166.415,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,350,440,435,1725,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.102615,0.0354759,0.000168053,-2.7812e-07,1.20342e-10,20202.5,35.8998], Tmin=(100,'K'), Tmax=(906.879,'K')), NASAPolynomial(coeffs=[38.3556,-0.0014285,1.1061e-05,-2.43175e-09,1.57952e-13,7843.76,-174.796], Tmin=(906.879,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.415,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(RCCJCC) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C1[C]=CCCCC1(2729)',
    structure = SMILES('C=C([O])C1[C]=CCCCC1'),
    E0 = (209.799,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.204422,0.0398462,0.000166303,-2.83736e-07,1.24099e-10,25433.7,34.9115], Tmin=(100,'K'), Tmax=(906.426,'K')), NASAPolynomial(coeffs=[41.5618,-0.00610653,1.3385e-05,-2.86573e-09,1.86812e-13,12178.2,-193.836], Tmin=(906.426,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(209.799,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(Cds_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C(O)C1[C]=C[CH]CCC1(2787)',
    structure = SMILES('C=C(O)C1[C]=C[CH]CCC1'),
    E0 = (213.107,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,350,440,435,1725,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.369027,0.0385452,0.000183014,-3.09761e-07,1.35372e-10,25842,32.8951], Tmin=(100,'K'), Tmax=(906.807,'K')), NASAPolynomial(coeffs=[45.3694,-0.0119959,1.64838e-05,-3.43869e-09,2.23837e-13,11329.7,-217.573], Tmin=(906.807,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(213.107,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = 'C=C([O])[C]1C=CCCCC1(2727)',
    structure = SMILES('C=C([O])C1=C[CH]CCCC1'),
    E0 = (92.2403,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.179005,0.03098,0.000208934,-3.3931e-07,1.46698e-10,11301.6,32.2177], Tmin=(100,'K'), Tmax=(905.735,'K')), NASAPolynomial(coeffs=[46.1783,-0.0137481,1.80313e-05,-3.75969e-09,2.45576e-13,-3658.74,-223.069], Tmin=(905.735,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(92.2403,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(C=C(C)OJ) + radical(Allyl_S)"""),
)

species(
    label = '[CH]=C([O])C1C=CCCCC1(2735)',
    structure = SMILES('[CH]=C([O])C1C=CCCCC1'),
    E0 = (219.053,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,350,440,435,1725,3120,650,792.5,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.250583,0.0388266,0.000174273,-2.95497e-07,1.29143e-10,26550.3,35.007], Tmin=(100,'K'), Tmax=(906.204,'K')), NASAPolynomial(coeffs=[43.0324,-0.00850816,1.4736e-05,-3.12273e-09,2.03769e-13,12804.6,-202.104], Tmin=(906.204,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(219.053,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C1CC2[CH][CH]C1CCC2(2713)',
    structure = SMILES('O=C1CC2[CH][CH]C1CCC2'),
    E0 = (65.5504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.250525,0.10058,-8.41183e-05,3.99125e-08,-8.30648e-12,8030.97,2.98843], Tmin=(100,'K'), Tmax=(1089.99,'K')), NASAPolynomial(coeffs=[10.9411,0.0595098,-2.75993e-05,5.34412e-09,-3.77915e-13,5591.21,-51.9691], Tmin=(1089.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(65.5504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + polycyclic(PolycyclicRing) + radical(cycloheptane) + radical(CCJCC=O)"""),
)

species(
    label = 'C=C1OC2[CH][CH]CCCC12(2788)',
    structure = SMILES('C=C1OC2[CH][CH]CCCC12'),
    E0 = (117.185,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.39034,0.100314,-5.45459e-05,-5.82532e-09,1.03006e-11,14304,5.24383], Tmin=(100,'K'), Tmax=(1028.27,'K')), NASAPolynomial(coeffs=[24.5518,0.0360353,-1.42232e-05,2.68244e-09,-1.92424e-13,7032.07,-130.053], Tmin=(1028.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(PolycyclicRing) + radical(CCJCO) + radical(cycloheptane)"""),
)

species(
    label = '[CH2]CC(C=CC=C)C(=C)[O](2789)',
    structure = SMILES('[CH2]CC(C=CC=C)C(=C)[O]'),
    E0 = (211.664,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,350,440,435,1725,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.37017,0.108732,-9.94592e-05,4.76864e-08,-9.14145e-12,25658.5,39.9119], Tmin=(100,'K'), Tmax=(1259.23,'K')), NASAPolynomial(coeffs=[21.1943,0.0370552,-1.40783e-05,2.48398e-09,-1.67275e-13,19975.7,-74.1497], Tmin=(1259.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.664,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(511.34,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(RCCJ)"""),
)

species(
    label = 'C=C(O)C1C=CC=CCC1(2790)',
    structure = SMILES('C=C(O)C1C=CC=CCC1'),
    E0 = (-70.0063,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.54178,0.105223,-6.89178e-05,4.55706e-09,8.40832e-12,-8205.49,18.467], Tmin=(100,'K'), Tmax=(988.623,'K')), NASAPolynomial(coeffs=[25.4052,0.0317153,-1.12817e-05,2.0337e-09,-1.43859e-13,-15269.4,-120.007], Tmin=(988.623,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-70.0063,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene)"""),
)

species(
    label = '[CH2]C1C=CC(CC1)C(=C)[O](2791)',
    structure = SMILES('[CH2]C1C=CC(CC1)C(=C)[O]'),
    E0 = (147.009,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.263818,0.0748897,-6.29834e-08,-5.47117e-08,2.69385e-11,17851.6,32.7978], Tmin=(100,'K'), Tmax=(968.604,'K')), NASAPolynomial(coeffs=[19.4261,0.0385384,-1.33965e-05,2.38875e-09,-1.68476e-13,11928.1,-72.4541], Tmin=(968.604,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(147.009,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclohexene) + radical(Isobutyl) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C1OC2C=CC1CCC2(2234)',
    structure = SMILES('C=C1OC2C=CC1CCC2'),
    E0 = (-134.671,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.00051,0.114111,-8.94032e-05,2.80191e-08,-1.62071e-12,-15966.1,0.69395], Tmin=(100,'K'), Tmax=(1137.44,'K')), NASAPolynomial(coeffs=[27.9985,0.0328986,-1.43287e-05,2.78714e-09,-2.00471e-13,-24361.4,-154.803], Tmin=(1137.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-134.671,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(oxepane) - ring(Oxane) + ring(oxepane) + ring(36dihydro2hpyran)"""),
)

species(
    label = 'O=C1CC2[CH]CCCC1[CH]2(2650)',
    structure = SMILES('O=C1CC2[CH]CCCC1[CH]2'),
    E0 = (65.5504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.250525,0.10058,-8.41183e-05,3.99125e-08,-8.30648e-12,8030.97,2.98843], Tmin=(100,'K'), Tmax=(1089.99,'K')), NASAPolynomial(coeffs=[10.9411,0.0595098,-2.75993e-05,5.34412e-09,-3.77915e-13,5591.21,-51.9691], Tmin=(1089.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(65.5504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + polycyclic(PolycyclicRing) + radical(cycloheptane) + radical(CCJCC=O)"""),
)

species(
    label = 'CC(=O)[C]1C=C[CH]CCC1(2792)',
    structure = SMILES('CC([O])=C1[CH]C=CCCC1'),
    E0 = (61.27,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.334282,0.0151564,0.000253263,-3.85232e-07,1.63233e-10,7562.47,34.4194], Tmin=(100,'K'), Tmax=(905.438,'K')), NASAPolynomial(coeffs=[45.986,-0.0151313,1.95045e-05,-4.05911e-09,2.64917e-13,-7729.92,-220.085], Tmin=(905.438,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(61.27,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(C=C(C)OJ) + radical(C=CCJC=C)"""),
)

species(
    label = 'CC(=O)C1[CH]CC[CH]C=C1(2756)',
    structure = SMILES('CC(=O)C1[CH]CC[CH]C=C1'),
    E0 = (149.678,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.428365,0.0231311,0.000206289,-3.17155e-07,1.33357e-10,18182.4,34.7268], Tmin=(100,'K'), Tmax=(914.235,'K')), NASAPolynomial(coeffs=[39.0083,-0.00166967,1.07238e-05,-2.26772e-09,1.40252e-13,5110.38,-180.851], Tmin=(914.235,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(149.678,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(CCJCC=O) + radical(Allyl_S)"""),
)

species(
    label = 'CC(=O)C1[C]=C[CH]CCC1(2793)',
    structure = SMILES('CC(=O)C1[C]=C[CH]CCC1'),
    E0 = (187.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,375,552.5,462.5,1710,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.214733,0.0327857,0.000173394,-2.78983e-07,1.18744e-10,22748.5,33.4706], Tmin=(100,'K'), Tmax=(914.657,'K')), NASAPolynomial(coeffs=[37.2226,0.00218055,8.35925e-06,-1.82283e-09,1.11843e-13,10489,-171.779], Tmin=(914.657,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(187.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = 'CC(=O)C1C=C[CH]C[CH]C1(2794)',
    structure = SMILES('CC(=O)C1C=C[CH]C[CH]C1'),
    E0 = (144.234,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,375,552.5,462.5,1710,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.52199,0.028412,0.000175159,-2.73397e-07,1.15004e-10,17517.4,34.4582], Tmin=(100,'K'), Tmax=(915.565,'K')), NASAPolynomial(coeffs=[34.0182,0.00685558,6.03697e-06,-1.38925e-09,8.30154e-14,6153.69,-152.749], Tmin=(915.565,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(144.234,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(RCCJCC)"""),
)

species(
    label = 'CC(=O)C1C=[C][CH]CCC1(2795)',
    structure = SMILES('CC(=O)C1C=[C][CH]CCC1'),
    E0 = (187.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,375,552.5,462.5,1710,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.214733,0.0327857,0.000173394,-2.78983e-07,1.18744e-10,22748.5,33.4706], Tmin=(100,'K'), Tmax=(914.657,'K')), NASAPolynomial(coeffs=[37.2226,0.00218055,8.35925e-06,-1.82283e-09,1.11843e-13,10489,-171.779], Tmin=(914.657,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(187.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = 'CC(=O)C1C=C[CH][CH]CC1(2796)',
    structure = SMILES('CC(=O)C1C=C[CH][CH]CC1'),
    E0 = (144.234,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,375,552.5,462.5,1710,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.52199,0.028412,0.000175159,-2.73397e-07,1.15004e-10,17517.4,34.4582], Tmin=(100,'K'), Tmax=(915.565,'K')), NASAPolynomial(coeffs=[34.0182,0.00685558,6.03697e-06,-1.38925e-09,8.30154e-14,6153.69,-152.749], Tmin=(915.565,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(144.234,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC) + radical(Allyl_S)"""),
)

species(
    label = 'CC(=O)C1C=C=CCCC1(2797)',
    structure = SMILES('CC(=O)C1C=C=CCCC1'),
    E0 = (28.0713,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.151501,0.0806594,-4.20925e-05,8.29844e-09,-1.42068e-13,3534.41,29.0416], Tmin=(100,'K'), Tmax=(1503.96,'K')), NASAPolynomial(coeffs=[17.8044,0.0451352,-1.88617e-05,3.40875e-09,-2.28218e-13,-3249.93,-69.5119], Tmin=(1503.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.0713,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = 'CC(=O)C1C=CC=CCC1(2798)',
    structure = SMILES('CC(=O)C1C=CC=CCC1'),
    E0 = (-95.4953,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.959691,0.0992419,-7.6406e-05,3.02067e-08,-4.84251e-12,-11299,19.062], Tmin=(100,'K'), Tmax=(1465.75,'K')), NASAPolynomial(coeffs=[20.4474,0.0408224,-1.66212e-05,3.01472e-09,-2.04596e-13,-17574.4,-92.3999], Tmin=(1465.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-95.4953,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene)"""),
)

species(
    label = 'O=[C]CC1[CH]C=CCCC1(2233)',
    structure = SMILES('O=[C]CC1[CH]C=CCCC1'),
    E0 = (138.681,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,2750,2850,1437.5,1250,1305,750,350,1855,455,950,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4431.72,'J/mol'), sigma=(7.51402,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=692.22 K, Pc=23.7 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.288055,0.0260298,0.000201692,-3.15433e-07,1.33664e-10,16865,34.7321], Tmin=(100,'K'), Tmax=(912.077,'K')), NASAPolynomial(coeffs=[40.0235,-0.003371,1.18031e-05,-2.49925e-09,1.57314e-13,3591.2,-186.343], Tmin=(912.077,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(138.681,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(Cycloheptene) + radical(CCCJ=O) + radical(Allyl_S)"""),
)

species(
    label = 'O=C1CC2C=CC1CCC2(2235)',
    structure = SMILES('O=C1CC2C=CC1CCC2'),
    E0 = (-187.431,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.848449,0.10813,-0.000103672,5.53707e-08,-1.22597e-11,-22369.3,1.08808], Tmin=(100,'K'), Tmax=(1074.01,'K')), NASAPolynomial(coeffs=[15.1096,0.0486969,-2.06665e-05,3.84743e-09,-2.66626e-13,-25797.2,-77.0401], Tmin=(1074.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-187.431,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptene) + ring(Cyclohexene)"""),
)

species(
    label = '[CH2]C1=CC=C[CH]CCCO1(2799)',
    structure = SMILES('[CH2]C1=C[CH]C=CCCCO1'),
    E0 = (143.483,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.07095,0.0895906,-1.95139e-05,-4.83725e-08,2.76153e-11,17459.5,20.8774], Tmin=(100,'K'), Tmax=(962.531,'K')), NASAPolynomial(coeffs=[25.604,0.0311959,-1.0263e-05,1.84227e-09,-1.33625e-13,9894.32,-119.418], Tmin=(962.531,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.483,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclononane) + radical(C=CCJC=C) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]C1=CCCC[CH]C=CO1(2800)',
    structure = SMILES('[CH2]C1=CCCCC=C[CH]O1'),
    E0 = (156.985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.20525,0.0997698,-6.68909e-05,1.48645e-08,1.45852e-12,19080.8,22.9878], Tmin=(100,'K'), Tmax=(1093.37,'K')), NASAPolynomial(coeffs=[21.5475,0.0395126,-1.5752e-05,2.90718e-09,-2.02931e-13,12731.7,-95.0939], Tmin=(1093.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclononane) + radical(C=C(O)CJ) + radical(C=CCJ(O)C)"""),
)

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

species(
    label = 'O=[C]C1C=C[CH]CCC1(2801)',
    structure = SMILES('O=[C]C1C=C[CH]CCC1'),
    E0 = (163.335,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,1855,455,950,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.01569,0.0109004,0.000215245,-3.22068e-07,1.35017e-10,19803.3,29.688], Tmin=(100,'K'), Tmax=(910.56,'K')), NASAPolynomial(coeffs=[38.1378,-0.00961264,1.41913e-05,-2.92371e-09,1.86133e-13,7132.96,-178.379], Tmin=(910.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(163.335,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(Cycloheptene) + radical(CC(C)CJ=O) + radical(Allyl_S)"""),
)

species(
    label = 'CC(=O)C1[CH]C=[C]CCC1(2802)',
    structure = SMILES('CC(=O)C1[CH]C=[C]CCC1'),
    E0 = (247.542,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,375,552.5,462.5,1710,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.258361,0.0292747,0.000186771,-2.9688e-07,1.26332e-10,29956.6,37.5855], Tmin=(100,'K'), Tmax=(912.41,'K')), NASAPolynomial(coeffs=[38.855,-0.00178125,1.07064e-05,-2.28583e-09,1.43475e-13,17162.9,-176.596], Tmin=(912.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(247.542,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(CCJCC=O) + radical(Cds_S)"""),
)

species(
    label = 'CC(=O)C1=CC=CCCC1(2803)',
    structure = SMILES('CC(=O)C1=CC=CCCC1'),
    E0 = (-103.11,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.91716,0.0946041,-6.56874e-05,2.2413e-08,-3.06274e-12,-12213.1,20.1655], Tmin=(100,'K'), Tmax=(1706.03,'K')), NASAPolynomial(coeffs=[23.4511,0.0374689,-1.54516e-05,2.78214e-09,-1.86011e-13,-20527.6,-110.414], Tmin=(1706.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-103.11,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)HHH) + group(Cd-CdCs(CO)) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene)"""),
)

species(
    label = 'O=C1CC2C=CCCCC12(2237)',
    structure = SMILES('O=C1CC2C=CCCCC12'),
    E0 = (-190.223,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.686356,0.0996526,-7.51923e-05,2.92786e-08,-4.7097e-12,-22707.5,0.281056], Tmin=(100,'K'), Tmax=(1430.16,'K')), NASAPolynomial(coeffs=[17.9047,0.0476563,-2.06578e-05,3.85787e-09,-2.66084e-13,-28025.2,-96.0619], Tmin=(1430.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-190.223,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclobutane) + ring(Cycloheptene) + ring(Cyclobutane)"""),
)

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 = (113.618,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (308.123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (157.043,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (270.895,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (418.973,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (235.148,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (241.754,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (277.271,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (410.543,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (294.659,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (270.728,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (415.038,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (371.352,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (254.453,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (208.594,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (532.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (263.91,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (199.308,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (365.314,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (177.719,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (390.896,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (419.419,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (344.834,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (358.939,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (238.782,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (206.489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (288.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (191.865,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (138.591,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (265.995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (326.434,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (121.525,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (671.218,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (271.931,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (281.181,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (291.517,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (409.995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (294.027,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (371.352,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (257.415,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (532.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (364.238,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (226.636,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (163.109,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (238.86,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (131.4,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (306.944,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (121.149,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (183.187,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (245.232,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (188.511,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (231.926,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS53',
    E0 = (173.271,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS54',
    E0 = (227.517,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS55',
    E0 = (210.306,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS56',
    E0 = (148.136,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS57',
    E0 = (131.4,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS58',
    E0 = (384.282,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS59',
    E0 = (121.818,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS60',
    E0 = (457.283,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS61',
    E0 = (470.785,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS62',
    E0 = (544.415,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS63',
    E0 = (409.463,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS64',
    E0 = (191.865,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS65',
    E0 = (121.525,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['CHPD(1)', 'CH2CO(43)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['[CH2]C1([O])C2C=CCCCC21(2724)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(194.506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra_2H;radadd_intra_csHCd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C1OC2[CH]CCCC1[CH]2(2761)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.2, Ea=(43.4252,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R6;doublebond_intra_HNd_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(19)', 'C=C([O])C1=CC=CCCC1(2762)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(9.09e+07,'cm^3/(mol*s)'), n=1.71, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 51 used for Cds-CdCs_Cds-CdH;HJ
Exact match found for rate rule [Cds-CdCs_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(19)', 'C=C([O])C1C=C=CCCC1(2763)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(5.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2714 used for Ca_Cds-CsH;HJ
Exact match found for rate rule [Ca_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CHPD(1)', '[CH2][C]=O(360)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00517591,'m^3/(mol*s)'), n=2.41374, Ea=(2.11244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-CdH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH2CO(43)', '[CH]1C=C[CH]CCC1(93)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(7051.36,'m^3/(mol*s)'), n=1.07323, Ea=(43.3386,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C([O])[C]1CC=CCCC1(2764)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(7.95861e+10,'s^-1'), n=0.595417, Ea=(163.653,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_H/Cd;Cs_H_out_noH]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C([O])C1C[C]=CCCC1(2765)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=C([O])C1[CH]CCC=CC1(2766)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(6.82e+09,'s^-1'), n=0.73, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 219 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C(O)[C]1[CH]C=CCCC1(2767)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.19923e+08,'s^-1'), n=1.46351, Ea=(157.11,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;XH_out] + [R3H_SS_2Cd;Y_rad_out;XH_out] for rate rule [R3H_SS_2Cd;O_rad_out;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=C(O)C1[CH]C=CCCC1(2768)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C([O])C1CC=[C]CCC1(2769)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.96e+10,'s^-1'), n=0.83, Ea=(257.734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 201 used for R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd
Exact match found for rate rule [R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C(O)C1[CH]CC[CH]C=C1(2739)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2960,'s^-1'), n=2.11, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;O_H_out] for rate rule [R4H_SS(Cd)S;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C=C([O])C1C[CH]CC=CC1(2770)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(0.502,'s^-1'), n=3.86, Ea=(41.6308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 332 used for R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=C([O])C1CC=C[CH]CC1(2771)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 334 used for R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=C([O])C1CC=CCCC1(2772)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C(O)C1[CH]C=CC[CH]C1(2773)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(0.0508,'s^-1'), n=3.24, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H_CCC(Cd);C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C(O)C1[CH][C]=CCCC1(2774)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(4.81182e+08,'s^-1'), n=1.25566, Ea=(151.659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;XH_out] for rate rule [R5HJ_1;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C(O)C1[CH]C=C[CH]CC1(2775)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_1H;XH_out] for rate rule [R6H_SSSS(Cd)S;C_rad_out_H/Cd;O_H_out]
Euclidian distance = 2.44948974278
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C=C(O)C1[CH]C=[C]CCC1(2776)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(8.44313e+09,'s^-1'), n=0.985167, Ea=(177.241,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cs;XH_out] for rate rule [R6HJ_2;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH]1C=C[CH]CCC1(93)', '[CH2][C]=O(360)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.47003e+07,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['[CH]1C=CCCCC1[C]1CO1(2777)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd_2H;radadd_intra] for rate rule [R3_D;doublebond_intra_secNd_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C([O])C1CCCC2[CH]C21(2778)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(4.00063e+13,'s^-1'), n=-0.283562, Ea=(245.321,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0cx_beta;doublebond_intra_pri_HNd_Cs;radadd_intra_cs] for rate rule [Rn0c7_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['[O][C]1CC2C=CCCCC12(2779)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(4.94431e+07,'s^-1'), n=1.16299, Ea=(125.164,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_Cs_RR_D;doublebond_intra;radadd_intra_cs] for rate rule [R4_Cs_RR_D;doublebond_intra;radadd_intra_csHCd]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C1OC2[CH][CH]C1CCC2(2678)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.42658e+11,'s^-1'), n=0.0609759, Ea=(92.8718,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn2c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]CCC=CC=CC(=C)[O](2780)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(4.54269e+17,'s^-1'), n=-0.500262, Ea=(96.3509,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule [R7_linear;doublebond_intra_pri_HCd;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C(O)C1=CC=CCCC1(2781)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(2.00399e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C(O)C1C=C=CCCC1(2782)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C([O])[CH]C1C=CCCC1(2748)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(7.65366e+10,'s^-1'), n=0.611, Ea=(152.377,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HC)CJ;CsJ-CdH;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C=C([O])C1[CH]CCCC=C1(2228)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C1OC2C=CCCCC12(2783)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_H/OneDe;Ypri_rad_out] + [R4_SSS;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_H/OneDe;Opri_rad]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction33',
    reactants = ['O(20)', 'C=[C]C1[CH]C=CCCC1(2784)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['[CH2]C1([O])C2C=CC1CCC2(2785)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(5.249e+08,'s^-1'), n=0.846, Ea=(158.313,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SMS_D;doublebond_intra_2H;radadd_intra_cs] for rate rule [R6_SMS_D;doublebond_intra_2H;radadd_intra_csHNd]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction35',
    reactants = ['H(19)', 'C=C([O])C1C=CC=CCC1(2786)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1.35e+08,'cm^3/(mol*s)'), n=1.64, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2557 used for Cds-CsH_Cds-CdH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=C([O])C1C=CC[CH]CC1(2730)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 160 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C=C([O])C1C=[C]CCCC1(2734)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction38',
    reactants = ['C=C([O])C1C=CCC[CH]C1(2728)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(6.82e+09,'s^-1'), n=0.73, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 219 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C([O])C1[C]=CCCCC1(2729)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(3.96e+10,'s^-1'), n=0.83, Ea=(257.734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 201 used for R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd
Exact match found for rate rule [R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction40',
    reactants = ['C=C(O)C1[C]=C[CH]CCC1(2787)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;XH_out] for rate rule [R4H_SS(Cd)S;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C([O])[C]1C=CCCCC1(2727)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_noH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction42',
    reactants = ['[CH]=C([O])C1C=CCCCC1(2735)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] for rate rule [R6H_RSSMS;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction43',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['O=C1CC2[CH][CH]C1CCC2(2713)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(3.68243e+09,'s^-1'), n=0.4695, Ea=(113.018,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SDS_D;doublebond_intra;radadd_intra_cs] for rate rule [R6_SDS_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction44',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C1OC2[CH][CH]CCCC12(2788)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction45',
    reactants = ['[CH2]CC(C=CC=C)C(=C)[O](2789)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(114000,'s^-1'), n=1.2, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 46 used for R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction46',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C(O)C1C=CC=CCC1(2790)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(2.14e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad_De] for rate rule [R6radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction47',
    reactants = ['[CH2]C1C=CC(CC1)C(=C)[O](2791)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction48',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['C=C1OC2C=CC1CCC2(2234)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSSDS;Y_rad_out;Cpri_rad_out_single] for rate rule [R6_SSSDS;O_rad;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction49',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['O=C1CC2[CH]CCCC1[CH]2(2650)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(1.58148e+08,'s^-1'), n=0.696039, Ea=(69.5697,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7plus;doublebond_intra;radadd_intra_cs2H] for rate rule [R9;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction50',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['CC(=O)[C]1C=C[CH]CCC1(2792)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(25964.4,'s^-1'), n=2.44333, Ea=(131.615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS;C_rad_out_2H;Cs_H_out_noH]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction51',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['CC(=O)C1[CH]CC[CH]C=C1(2756)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(754000,'s^-1'), n=1.63, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 110 used for R4H_SSS;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction52',
    reactants = ['CC(=O)C1[C]=C[CH]CCC1(2793)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction53',
    reactants = ['CC(=O)C1C=C[CH]C[CH]C1(2794)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS53',
    kinetics = Arrhenius(A=(0.1524,'s^-1'), n=3.24, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R5H_CC(O2d)CC;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction54',
    reactants = ['CC(=O)C1C=[C][CH]CCC1(2795)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS54',
    kinetics = Arrhenius(A=(263079,'s^-1'), n=1.73643, Ea=(39.8993,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction55',
    reactants = ['CC(=O)C1C=C[CH][CH]CC1(2796)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS55',
    kinetics = Arrhenius(A=(60905.8,'s^-1'), n=1.5925, Ea=(66.0723,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R6H_SSSSS;Y_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction56',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['CC(=O)C1C=C=CCCC1(2797)'],
    transitionState = 'TS56',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction57',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['CC(=O)C1C=CC=CCC1(2798)'],
    transitionState = 'TS57',
    kinetics = Arrhenius(A=(2.14e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad_De] for rate rule [R6radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction31',
    reactants = ['O=[C]CC1[CH]C=CCCC1(2233)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS58',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HH)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction59',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['O=C1CC2C=CC1CCC2(2235)'],
    transitionState = 'TS59',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6;C_rad_out_2H;Cpri_rad_out_single] + [R6_SSSDS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R6_SSSDS;C_rad_out_2H;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction60',
    reactants = ['[CH2]C1=CC=C[CH]CCCO1(2799)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS60',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_C] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond;R_O_C]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction61',
    reactants = ['[CH2]C1=CCCC[CH]C=CO1(2800)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS61',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_C] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond;R_O_C]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction62',
    reactants = ['CH2(T)(33)', 'O=[C]C1C=C[CH]CCC1(2801)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS62',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction63',
    reactants = ['CC(=O)C1[CH]C=[C]CCC1(2802)'],
    products = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    transitionState = 'TS63',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cs;Cs_H_out_2H] for rate rule [R6HJ_2;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction64',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['CC(=O)C1=CC=CCCC1(2803)'],
    transitionState = 'TS64',
    kinetics = Arrhenius(A=(2.00399e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction65',
    reactants = ['C=C([O])C1[CH]C=CCCC1(2229)'],
    products = ['O=C1CC2C=CCCCC12(2237)'],
    transitionState = 'TS65',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] + [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/OneDe;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

network(
    label = '482',
    isomers = [
        'C=C([O])C1[CH]C=CCCC1(2229)',
    ],
    reactants = [
        ('CHPD(1)', 'CH2CO(43)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '482',
    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,
)

