species(
    label = 'C7H8O(574)(573)',
    structure = SMILES('O=C1C=CCC=CC1'),
    E0 = (-6.29146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4435.95,'J/mol'), sigma=(6.79114,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=692.89 K, Pc=32.14 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.08143,-0.0160116,0.000261437,-3.56708e-07,1.43274e-10,-633.629,23.8878], Tmin=(100,'K'), Tmax=(924.879,'K')), NASAPolynomial(coeffs=[36.0055,-0.0128116,1.31055e-05,-2.4469e-09,1.40905e-13,-13320.8,-171.791], Tmin=(924.879,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.29146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cycloheptane)"""),
)

species(
    label = 'H(3)(3)',
    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 = 'C7H7O(476)(475)',
    structure = SMILES('[O]C1C=CCC=CC=1'),
    E0 = (89.4153,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.13,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4422.05,'J/mol'), sigma=(6.98257,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=690.71 K, Pc=29.47 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.277261,0.0660949,-2.22778e-05,-3.09166e-08,2.02327e-11,10902.7,21.0868], Tmin=(100,'K'), Tmax=(939.654,'K')), NASAPolynomial(coeffs=[21.5531,0.0149921,-3.7016e-06,6.01876e-10,-4.50583e-14,5161.97,-89.5036], Tmin=(939.654,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(89.4153,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + 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) + ring(1,3,5-Cycloheptatriene) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C1C=C[CH]C=CC1(2175)',
    structure = SMILES('O=C1C=C[CH]C=CC1'),
    E0 = (95.4335,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.13,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.39604,-0.0283561,0.000298935,-4.01306e-07,1.61079e-10,11594.9,22.4294], Tmin=(100,'K'), Tmax=(919.97,'K')), NASAPolynomial(coeffs=[38.2305,-0.0199491,1.74787e-05,-3.31861e-09,2.00559e-13,-1947.45,-185.23], Tmin=(919.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(95.4335,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cycloheptane) + radical(C=CCJC=C)"""),
)

species(
    label = 'O=C1C=CCC=[C]C1(2176)',
    structure = SMILES('O=C1C=CCC=[C]C1'),
    E0 = (231.55,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.13,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05377,-0.0114719,0.000236838,-3.27636e-07,1.32364e-10,27969.5,24.4607], Tmin=(100,'K'), Tmax=(924.411,'K')), NASAPolynomial(coeffs=[34.7942,-0.0132749,1.28068e-05,-2.39298e-09,1.39171e-13,15940.3,-163.243], Tmin=(924.411,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(231.55,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + ring(Cycloheptane) + radical(Cds_S)"""),
)

species(
    label = 'O=C1C=CC[C]=CC1(2177)',
    structure = SMILES('O=C1C=CC[C]=CC1'),
    E0 = (231.55,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.13,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05377,-0.0114719,0.000236838,-3.27636e-07,1.32364e-10,27969.5,24.4607], Tmin=(100,'K'), Tmax=(924.411,'K')), NASAPolynomial(coeffs=[34.7942,-0.0132749,1.28068e-05,-2.39298e-09,1.39171e-13,15940.3,-163.243], Tmin=(924.411,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(231.55,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cycloheptane) + radical(Cds_S)"""),
)

species(
    label = 'O=C1C=[C]CC=CC1(2178)',
    structure = SMILES('O=C1C=[C]CC=CC1'),
    E0 = (231.55,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.13,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05377,-0.0114719,0.000236838,-3.27636e-07,1.32364e-10,27969.5,24.4607], Tmin=(100,'K'), Tmax=(924.411,'K')), NASAPolynomial(coeffs=[34.7942,-0.0132749,1.28068e-05,-2.39298e-09,1.39171e-13,15940.3,-163.243], Tmin=(924.411,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(231.55,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cycloheptane) + radical(Cds_S)"""),
)

species(
    label = 'O=C1[C]=CCC=CC1(2179)',
    structure = SMILES('O=C1[C]=CCC=CC1'),
    E0 = (237.67,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.13,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.93751,-0.0110604,0.000241423,-3.36294e-07,1.36228e-10,28711.7,25.1093], Tmin=(100,'K'), Tmax=(925.135,'K')), NASAPolynomial(coeffs=[36.761,-0.0162394,1.40924e-05,-2.60691e-09,1.51912e-13,16046.7,-173.81], Tmin=(925.135,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(237.67,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cycloheptane) + radical(C=CJC=O)"""),
)

species(
    label = 'O=C1[CH]C[CH]CC=C1(2180)',
    structure = SMILES('[O]C1C=CC[CH]CC=1'),
    E0 = (191.221,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.402117,0.0733037,-6.18116e-05,2.77183e-08,-5.04788e-12,23132.9,13.1042], Tmin=(100,'K'), Tmax=(1307.38,'K')), NASAPolynomial(coeffs=[14.7473,0.0294139,-1.14556e-05,2.04053e-09,-1.37752e-13,19381.9,-59.9481], Tmin=(1307.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(191.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'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-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=C(C)OJ) + radical(RCCJCC)"""),
)

species(
    label = 'C7H8O(572)(571)',
    structure = SMILES('[O]C1[CH]C=CCC=C1'),
    E0 = (218.046,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4342.65,'J/mol'), sigma=(7.12519,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=678.31 K, Pc=27.24 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.91248,-0.0262131,0.000325392,-4.51224e-07,1.8528e-10,26367.5,27.7054], Tmin=(100,'K'), Tmax=(909.363,'K')), NASAPolynomial(coeffs=[45.8741,-0.0321613,2.60451e-05,-5.12021e-09,3.28674e-13,10622.6,-222.817], Tmin=(909.363,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(218.046,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CC(C)OJ) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = 'O=C1C=C[CH]C[CH]C1(2181)',
    structure = SMILES('[O]C1=CC=CC[CH]C1'),
    E0 = (190.555,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.402368,0.0698164,-4.82007e-05,1.135e-08,1.12238e-12,23056,13.9165], Tmin=(100,'K'), Tmax=(1043.05,'K')), NASAPolynomial(coeffs=[15.6247,0.0274524,-1.03042e-05,1.84594e-09,-1.27146e-13,19009.5,-64.3394], Tmin=(1043.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(190.555,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'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-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(RCCJCC) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C1[CH]C[CH]C=CC1(2182)',
    structure = SMILES('[O]C1=CC[CH]C=CC1'),
    E0 = (154.707,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.75411,-0.0130952,0.000271402,-3.87671e-07,1.61655e-10,18746.5,25.5464], Tmin=(100,'K'), Tmax=(903.388,'K')), NASAPolynomial(coeffs=[41.8489,-0.0272925,2.37737e-05,-4.79422e-09,3.14593e-13,4837.39,-200.703], Tmin=(903.388,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(154.707,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(C=C(C)OJ)"""),
)

species(
    label = '[O]C1[C]=CCC=CC1(1743)',
    structure = SMILES('[O]C1[C]=CCC=CC1'),
    E0 = (385.744,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.63744,-0.0075921,0.000251149,-3.62249e-07,1.51065e-10,46535.2,28.3678], Tmin=(100,'K'), Tmax=(906.812,'K')), NASAPolynomial(coeffs=[40.5657,-0.0239373,2.11825e-05,-4.23999e-09,2.75031e-13,33087,-190.853], Tmin=(906.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(385.744,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CC(C)OJ) + radical(Cds_S)"""),
)

species(
    label = '[O]C1C=CCC=[C]C1(1741)',
    structure = SMILES('[O]C1C=CCC=[C]C1'),
    E0 = (385.744,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.63744,-0.0075921,0.000251149,-3.62249e-07,1.51065e-10,46535.2,28.3678], Tmin=(100,'K'), Tmax=(906.812,'K')), NASAPolynomial(coeffs=[40.5657,-0.0239373,2.11825e-05,-4.23999e-09,2.75031e-13,33087,-190.853], Tmin=(906.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(385.744,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(CC(C)OJ)"""),
)

species(
    label = 'O=C1[CH]CC[C]=CC1(2183)',
    structure = SMILES('[O]C1=CCC[C]=CC1'),
    E0 = (251.436,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.52816,-0.00333364,0.000237882,-3.50195e-07,1.4783e-10,30384.1,27.9378], Tmin=(100,'K'), Tmax=(901.404,'K')), NASAPolynomial(coeffs=[40.5759,-0.0252381,2.24401e-05,-4.56097e-09,3.01426e-13,17194.8,-190.504], Tmin=(901.404,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.436,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C1C=[C]CC[CH]C1(2184)',
    structure = SMILES('O=C1C=[C]CC[CH]C1'),
    E0 = (307.328,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.63878,0.00541563,0.000187245,-2.75546e-07,1.14695e-10,37091.5,28.1616], Tmin=(100,'K'), Tmax=(912.796,'K')), NASAPolynomial(coeffs=[32.4725,-0.00880883,1.19555e-05,-2.42622e-09,1.52591e-13,26426.1,-145.368], Tmin=(912.796,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(307.328,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cycloheptane) + radical(Cds_S) + radical(CCJCC=O)"""),
)

species(
    label = '[O]C1C=[C]CC=CC1(1746)',
    structure = SMILES('[O]C1C=[C]CC=CC1'),
    E0 = (385.744,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.63744,-0.0075921,0.000251149,-3.62249e-07,1.51065e-10,46535.2,28.3678], Tmin=(100,'K'), Tmax=(906.812,'K')), NASAPolynomial(coeffs=[40.5657,-0.0239373,2.11825e-05,-4.23999e-09,2.75031e-13,33087,-190.853], Tmin=(906.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(385.744,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CC(C)OJ) + radical(Cds_S)"""),
)

species(
    label = 'O[C]1C=CCC=[C]C1(2185)',
    structure = SMILES('OC1=C[CH]CC=[C]C1'),
    E0 = (254.744,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36315,-0.00462915,0.000254569,-3.76184e-07,1.59084e-10,30792.5,25.9228], Tmin=(100,'K'), Tmax=(902.158,'K')), NASAPolynomial(coeffs=[44.3833,-0.0311271,2.55388e-05,-5.1339e-09,3.38449e-13,16346.4,-214.239], Tmin=(902.158,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(254.744,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = 'O=C1C[CH]C[C]=CC1(2186)',
    structure = SMILES('O=C1C[CH]C[C]=CC1'),
    E0 = (309.593,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69745,-0.00272475,0.000221791,-3.16925e-07,1.30053e-10,37367.9,27.5528], Tmin=(100,'K'), Tmax=(919.22,'K')), NASAPolynomial(coeffs=[35.8053,-0.0131507,1.36216e-05,-2.63543e-09,1.59822e-13,25267.4,-165.837], Tmin=(919.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(309.593,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(Cds_S) + radical(CCJCC=O)"""),
)

species(
    label = 'O=C1C=[C]C[CH]CC1(2187)',
    structure = SMILES('O=C1C=[C]C[CH]CC1'),
    E0 = (301.884,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.73229,0.0106981,0.000156108,-2.31776e-07,9.63348e-11,36426.5,27.8934], Tmin=(100,'K'), Tmax=(914.158,'K')), NASAPolynomial(coeffs=[27.482,-0.00028286,7.26827e-06,-1.54767e-09,9.53475e-14,27469.6,-117.263], Tmin=(914.158,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(301.884,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cycloheptane) + radical(RCCJCC) + radical(Cds_S)"""),
)

species(
    label = 'O=C1[CH]C=CCC[CH]1(2188)',
    structure = SMILES('[O]C1[CH]C=CCCC=1'),
    E0 = (130.511,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3379,-0.00392225,0.000254743,-3.75435e-07,1.5835e-10,15851.4,25.3461], Tmin=(100,'K'), Tmax=(903.384,'K')), NASAPolynomial(coeffs=[43.9051,-0.0287743,2.43184e-05,-4.892e-09,3.21308e-13,1483.7,-212.645], Tmin=(903.384,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.511,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJCO) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O[C]1C=[C]CC=CC1(2189)',
    structure = SMILES('OC1=C[C]CC=CC1'),
    E0 = (324.005,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14129,-0.00090848,0.000250809,-3.7731e-07,1.60779e-10,39131.7,27.258], Tmin=(100,'K'), Tmax=(901.194,'K')), NASAPolynomial(coeffs=[46.4093,-0.0341908,2.71721e-05,-5.45446e-09,3.60665e-13,24165.1,-224.194], Tmin=(901.194,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(324.005,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CCJ2_triplet)"""),
)

species(
    label = 'O=C1C[C]=CC[CH]C1(2190)',
    structure = SMILES('O=C1C[C]=CC[CH]C1'),
    E0 = (309.593,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69745,-0.00272475,0.000221791,-3.16925e-07,1.30053e-10,37367.9,27.5528], Tmin=(100,'K'), Tmax=(919.22,'K')), NASAPolynomial(coeffs=[35.8053,-0.0131507,1.36216e-05,-2.63543e-09,1.59822e-13,25267.4,-165.837], Tmin=(919.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(309.593,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(CCJCC=O) + radical(Cds_S)"""),
)

species(
    label = '[O]C1C=CC[C]=CC1(1744)',
    structure = SMILES('[O]C1C=CC[C]=CC1'),
    E0 = (385.744,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.63744,-0.0075921,0.000251149,-3.62249e-07,1.51065e-10,46535.2,28.3678], Tmin=(100,'K'), Tmax=(906.812,'K')), NASAPolynomial(coeffs=[40.5657,-0.0239373,2.11825e-05,-4.23999e-09,2.75031e-13,33087,-190.853], Tmin=(906.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(385.744,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CC(C)OJ) + radical(Cds_S)"""),
)

species(
    label = 'O=C1[CH]CCC=[C]C1(2191)',
    structure = SMILES('[O]C1=CCCC=[C]C1'),
    E0 = (251.436,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.52816,-0.00333364,0.000237882,-3.50195e-07,1.4783e-10,30384.1,27.9378], Tmin=(100,'K'), Tmax=(901.404,'K')), NASAPolynomial(coeffs=[40.5759,-0.0252381,2.24401e-05,-4.56097e-09,3.01426e-13,17194.8,-190.504], Tmin=(901.404,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.436,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C1[C]=CC[CH]CC1(2192)',
    structure = SMILES('O=C1[C]=CC[CH]CC1'),
    E0 = (308.004,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.61499,0.0111236,0.000160635,-2.40342e-07,1.00152e-10,37168.7,28.5457], Tmin=(100,'K'), Tmax=(915.699,'K')), NASAPolynomial(coeffs=[29.4475,-0.0032456,8.55289e-06,-1.76139e-09,1.08072e-13,27576.6,-127.822], Tmin=(915.699,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(308.004,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cycloheptane) + radical(RCCJCC) + radical(C=CJC=O)"""),
)

species(
    label = 'O=C1[C]=CCC[CH]C1(2193)',
    structure = SMILES('O=C1[C]=CCC[CH]C1'),
    E0 = (313.448,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.52132,0.00584339,0.000191762,-2.84097e-07,1.18504e-10,37833.7,28.8145], Tmin=(100,'K'), Tmax=(914.166,'K')), NASAPolynomial(coeffs=[34.4378,-0.0117711,1.32399e-05,-2.63988e-09,1.65311e-13,26533.3,-155.925], Tmin=(914.166,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(313.448,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + ring(Cycloheptane) + radical(C=CJC=O) + radical(CCJCC=O)"""),
)

species(
    label = '[O]C1C=C[CH]C=CC1(1723)',
    structure = SMILES('[O]C1C=C[CH]C=CC1'),
    E0 = (249.627,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.97778,-0.0244582,0.000313212,-4.3593e-07,1.79818e-10,30160.7,26.3437], Tmin=(100,'K'), Tmax=(905.282,'K')), NASAPolynomial(coeffs=[44.0319,-0.0306622,2.58834e-05,-5.17246e-09,3.36985e-13,15186.6,-213.008], Tmin=(905.282,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(249.627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CC(C)OJ) + radical(C=CCJC=C)"""),
)

species(
    label = 'O[C]1C=CC[C]=CC1(2194)',
    structure = SMILES('OC1=C[CH]C[C]=CC1'),
    E0 = (254.744,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36315,-0.00462915,0.000254569,-3.76184e-07,1.59084e-10,30792.5,25.9228], Tmin=(100,'K'), Tmax=(902.158,'K')), NASAPolynomial(coeffs=[44.3833,-0.0311271,2.55388e-05,-5.1339e-09,3.38449e-13,16346.4,-214.239], Tmin=(902.158,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(254.744,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = 'O[C]1C=C[CH]C=CC1(2195)',
    structure = SMILES('OC1=C[CH]C=C[CH]C1'),
    E0 = (118.627,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.7033,-0.0214937,0.00031663,-4.4987e-07,1.87843e-10,14418,23.8994], Tmin=(100,'K'), Tmax=(901.312,'K')), NASAPolynomial(coeffs=[47.8528,-0.0378575,3.02429e-05,-6.06714e-09,4.00466e-13,-1555.38,-236.413], Tmin=(901.312,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(118.627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(Allyl_S)"""),
)

species(
    label = 'O=C1C[CH][CH]C=CC1(2196)',
    structure = SMILES('O=C1C[CH][CH]C=CC1'),
    E0 = (212.863,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.92465,-0.0125049,0.000255398,-3.54553e-07,1.43966e-10,25730.4,24.4639], Tmin=(100,'K'), Tmax=(919.949,'K')), NASAPolynomial(coeffs=[37.0866,-0.0152188,1.49628e-05,-2.87046e-09,1.73135e-13,12906.3,-176.776], Tmin=(919.949,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(212.863,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(Allyl_S) + radical(CCJCC=O)"""),
)

species(
    label = 'O=C1C=C[CH][CH]CC1(2197)',
    structure = SMILES('[O]C1=C[CH]C=CCC1'),
    E0 = (115.319,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.86778,-0.0201916,0.000299918,-4.23847e-07,1.76573e-10,14009.6,25.9163], Tmin=(100,'K'), Tmax=(900.618,'K')), NASAPolynomial(coeffs=[44.0472,-0.0319715,2.7146e-05,-5.49463e-09,3.63479e-13,-707.635,-212.687], Tmin=(900.618,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.319,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(C=C(C)OJ)"""),
)

species(
    label = '[O][C]1C=CCCC=C1(1759)',
    structure = SMILES('[O]C1C=CCC[CH]C=1'),
    E0 = (137.875,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.310184,0.0680891,-3.09757e-05,-1.35386e-08,1.14182e-11,16727,9.06805], Tmin=(100,'K'), Tmax=(983.365,'K')), NASAPolynomial(coeffs=[18.2882,0.0242069,-8.65021e-06,1.57e-09,-1.11762e-13,11777.2,-84.5536], Tmin=(983.365,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(137.875,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'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-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=C(C)OJ) + radical(Allyl_S)"""),
)

species(
    label = '[CH]=CC(=O)CC=C[CH2](2198)',
    structure = SMILES('[CH]=CC(=O)CC=C[CH2]'),
    E0 = (320.844,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,375,552.5,462.5,1710,180,971.89],'cm^-1')),
        HinderedRotor(inertia=(0.941224,'amu*angstrom^2'), symmetry=1, barrier=(21.6406,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00688735,'amu*angstrom^2'), symmetry=1, barrier=(4.61578,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.941285,'amu*angstrom^2'), symmetry=1, barrier=(21.642,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.941279,'amu*angstrom^2'), symmetry=1, barrier=(21.6419,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.831406,0.0645714,-4.09766e-05,1.14242e-08,-1.22705e-12,38706.9,28.9242], Tmin=(100,'K'), Tmax=(2167.1,'K')), NASAPolynomial(coeffs=[25.1559,0.0196737,-9.89994e-06,1.86407e-09,-1.24182e-13,28164.2,-107.24], Tmin=(2167.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(320.844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C=CCC=C[C]=O(2199)',
    structure = SMILES('[CH2]C=CC[CH]C=C=O'),
    E0 = (241.314,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2120,512.5,787.5,3025,407.5,1350,352.5,340.494,340.496,340.503],'cm^-1')),
        HinderedRotor(inertia=(0.00233141,'amu*angstrom^2'), symmetry=1, barrier=(7.95099,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.289376,'amu*angstrom^2'), symmetry=1, barrier=(23.8078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.401414,'amu*angstrom^2'), symmetry=1, barrier=(33.0252,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.289383,'amu*angstrom^2'), symmetry=1, barrier=(23.8077,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.779911,0.0692051,-5.36539e-05,2.17102e-08,-3.64504e-12,29140.3,30.1566], Tmin=(100,'K'), Tmax=(1373.18,'K')), NASAPolynomial(coeffs=[13.0702,0.0334041,-1.45464e-05,2.72388e-09,-1.884e-13,25765,-33.0345], Tmin=(1373.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(241.314,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH) + radical(Allyl_P) + radical(CCJC(C)=C=O)"""),
)

species(
    label = '[CH]=CCC=CC[C]=O(2200)',
    structure = SMILES('[CH]=CCC=CC[C]=O'),
    E0 = (360.518,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,1855,455,950,278.94,278.944],'cm^-1')),
        HinderedRotor(inertia=(0.273753,'amu*angstrom^2'), symmetry=1, barrier=(15.1152,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00216674,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.273754,'amu*angstrom^2'), symmetry=1, barrier=(15.1152,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.27376,'amu*angstrom^2'), symmetry=1, barrier=(15.1153,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.614584,0.063849,-3.78941e-05,6.39538e-09,9.31581e-13,43490.9,32.5225], Tmin=(100,'K'), Tmax=(1251.82,'K')), NASAPolynomial(coeffs=[16.4841,0.0279851,-1.27078e-05,2.4552e-09,-1.73371e-13,38354.7,-52.2487], Tmin=(1251.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(360.518,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CCC(=O)C=C[CH2](2201)',
    structure = SMILES('[CH]=CCC([O])=CC=C'),
    E0 = (310.864,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,350,440,435,1725,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.669016,'amu*angstrom^2'), symmetry=1, barrier=(15.382,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.671195,'amu*angstrom^2'), symmetry=1, barrier=(15.4321,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.671685,'amu*angstrom^2'), symmetry=1, barrier=(15.4434,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.222262,0.0709563,-4.12549e-05,-5.78975e-09,9.85382e-12,37535.3,30.9793], Tmin=(100,'K'), Tmax=(957.509,'K')), NASAPolynomial(coeffs=[19.2082,0.0201902,-6.44815e-06,1.11347e-09,-7.83859e-14,32590.8,-66.626], Tmin=(957.509,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(310.864,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + 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(Cds_P)"""),
)

species(
    label = '[CH]=CCC=CC([CH2])=O(2202)',
    structure = SMILES('[CH]=CCC=CC(=C)[O]'),
    E0 = (311.53,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,350,440,435,1725,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.678999,'amu*angstrom^2'), symmetry=1, barrier=(15.6115,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.677354,'amu*angstrom^2'), symmetry=1, barrier=(15.5737,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.679701,'amu*angstrom^2'), symmetry=1, barrier=(15.6277,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.13844,0.0754577,-5.8599e-05,1.57808e-08,1.27586e-12,37615.8,30.4656], Tmin=(100,'K'), Tmax=(986.925,'K')), NASAPolynomial(coeffs=[17.8694,0.022879,-7.99662e-06,1.39818e-09,-9.62443e-14,33176.8,-59.601], Tmin=(986.925,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(311.53,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C1C=CCC[C]C1(2205)',
    structure = SMILES('O=C1C=CCC[C]C1'),
    E0 = (300.039,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.5326,0.00682208,0.000190707,-2.8017e-07,1.16205e-10,36219.4,35.7491], Tmin=(100,'K'), Tmax=(915.144,'K')), NASAPolynomial(coeffs=[32.7098,-0.0064239,1.07672e-05,-2.18755e-09,1.35148e-13,25361.4,-140.045], Tmin=(915.144,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(300.039,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = 'O=C1C=CC[C]CC1(2206)',
    structure = SMILES('O=C1C=CC[C]CC1'),
    E0 = (297.113,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3262,0.017974,0.000149788,-2.31358e-07,9.72648e-11,35868.8,34.9432], Tmin=(100,'K'), Tmax=(916.012,'K')), NASAPolynomial(coeffs=[29.955,-0.00110305,7.55077e-06,-1.58317e-09,9.65095e-14,26179.4,-124.923], Tmin=(916.012,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(297.113,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = 'O=C1C[C]CC=CC1(2207)',
    structure = SMILES('O=C1C[C]CC=CC1'),
    E0 = (301.168,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53577,0.0022944,0.000211269,-3.04371e-07,1.24772e-10,36359.1,34.6715], Tmin=(100,'K'), Tmax=(922.1,'K')), NASAPolynomial(coeffs=[34.9211,-0.00859674,1.11153e-05,-2.14495e-09,1.25952e-13,24508.3,-154.561], Tmin=(922.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(301.168,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = 'O=C1[C]CCC=CC1(2208)',
    structure = SMILES('O=C1[C]CCC=CC1'),
    E0 = (302.303,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.59178,-0.00132609,0.00022529,-3.21615e-07,1.31601e-10,36495.8,35.1385], Tmin=(100,'K'), Tmax=(921.187,'K')), NASAPolynomial(coeffs=[36.0468,-0.0107728,1.24372e-05,-2.39767e-09,1.42454e-13,24200.8,-160.538], Tmin=(921.187,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(302.303,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsCs) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = '[CH]1C[C]2C=CCC1O2(1705)',
    structure = SMILES('[CH]1C[C]2C=CCC1O2'),
    E0 = (291.414,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.91505,0.0290742,5.44427e-05,-8.18196e-08,3.0142e-11,35138.6,21.6803], Tmin=(100,'K'), Tmax=(1025.26,'K')), NASAPolynomial(coeffs=[11.263,0.0344313,-1.45905e-05,2.8605e-09,-2.09318e-13,31023.5,-34.3722], Tmin=(1025.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.414,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_5_6_ene_1) + radical(CCJCO) + radical(C2CsJOCs)"""),
)

species(
    label = 'O=C1CC2[CH]C[CH]C12(2210)',
    structure = SMILES('O=C1CC2[CH]C[CH]C12'),
    E0 = (303.191,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.01216,0.0322394,3.30143e-05,-5.13911e-08,1.76287e-11,36546.6,23.228], Tmin=(100,'K'), Tmax=(1105.8,'K')), NASAPolynomial(coeffs=[8.06649,0.039981,-1.76958e-05,3.42199e-09,-2.43878e-13,33395.3,-14.7841], Tmin=(1105.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(303.191,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'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-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + polycyclic(s2_4_5_ane) + radical(Cs_S) + radical(CCJCC=O)"""),
)

species(
    label = 'O=C1[CH]C2CC2[CH]C1(2211)',
    structure = SMILES('[O]C1=CC2CC2[CH]C1'),
    E0 = (223.746,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.66386,0.03292,5.22624e-05,-8.76919e-08,3.45872e-11,27011,22.8269], Tmin=(100,'K'), Tmax=(984.267,'K')), NASAPolynomial(coeffs=[13.876,0.0288247,-1.08896e-05,2.08393e-09,-1.53787e-13,22401.4,-47.1005], Tmin=(984.267,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(223.746,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1) + radical(C=C(C)OJ) + radical(Cs_S)"""),
)

species(
    label = 'C=C1C=CCC=CO1(2203)',
    structure = SMILES('C=C1C=CCC=CO1'),
    E0 = (51.9201,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36709,-0.00514061,0.000257682,-3.79897e-07,1.60519e-10,6398.64,23.8089], Tmin=(100,'K'), Tmax=(902.046,'K')), NASAPolynomial(coeffs=[44.4651,-0.0309059,2.55731e-05,-5.14723e-09,3.39427e-13,-8103.66,-216.959], Tmin=(902.046,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.9201,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cycloheptane)"""),
)

species(
    label = 'C7H8O(575)(574)',
    structure = SMILES('OC1C=CCC=CC=1'),
    E0 = (-48.3895,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4422.05,'J/mol'), sigma=(6.98257,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=690.71 K, Pc=29.47 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0813719,0.0699694,-1.43508e-05,-4.86651e-08,2.86141e-11,-5654.73,20.8734], Tmin=(100,'K'), Tmax=(932.666,'K')), NASAPolynomial(coeffs=[25.2606,0.0116857,-1.67527e-06,2.17104e-10,-2.02017e-14,-12574,-111.372], Tmin=(932.666,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-48.3895,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'OC1=C=CCC=CC1(2204)',
    structure = SMILES('OC1=C=CCC=CC1'),
    E0 = (101.07,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18306,0.041662,4.12237e-05,-8.64945e-08,3.67757e-11,12275.6,20.6544], Tmin=(100,'K'), Tmax=(962.799,'K')), NASAPolynomial(coeffs=[17.7976,0.0228107,-7.5768e-06,1.42319e-09,-1.07589e-13,6750.79,-70.9483], Tmin=(962.799,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(101.07,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = 'C=CC1CC1C=C=O(2209)',
    structure = SMILES('C=CC1CC1C=C=O'),
    E0 = (99.969,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,2120,512.5,787.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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 = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03627,0.0485723,1.57744e-05,-5.72724e-08,2.58113e-11,12145.1,26.8656], Tmin=(100,'K'), Tmax=(974.223,'K')), NASAPolynomial(coeffs=[16.6567,0.0244474,-8.68352e-06,1.61939e-09,-1.18805e-13,7202.84,-57.8306], Tmin=(974.223,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.969,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cdd-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + ring(Cyclopropane)"""),
)

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"""),
)

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 = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'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,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (301.207,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (307.226,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (443.342,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (443.342,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (443.342,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (453.658,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (214.082,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (240.907,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (213.416,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (182.56,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (408.606,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (474.713,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (344.53,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (407.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (449.144,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (272.526,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (348.818,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (341.109,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (169.736,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (332.373,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (370.261,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (394.112,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (264.511,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (368.672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (374.116,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (288.852,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (267.819,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (179.295,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (237.837,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (140.293,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (162.848,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (328.933,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (249.403,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (366.529,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (318.724,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (319.39,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (387.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (384.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (388.607,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (339.341,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (441.726,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (453.503,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (223.746,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (365.72,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (91.2841,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (244.183,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (247.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction436',
    reactants = ['H(3)(3)', 'C7H7O(476)(475)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(78817,'m^3/(mol*s)'), n=0.288419, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction437',
    reactants = ['H(3)(3)', 'O=C1C=C[CH]C=CC1(2175)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4.14e-13,'cm^3/(molecule*s)'), n=0.611, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 53 used for C_rad/H/CdCd;H_rad
Exact match found for rate rule [C_rad/H/CdCd;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.8 to -1.8 kJ/mol.
Ea raised from -1.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction438',
    reactants = ['H(3)(3)', 'O=C1C=CCC=[C]C1(2176)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction439',
    reactants = ['H(3)(3)', 'O=C1C=CC[C]=CC1(2177)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction440',
    reactants = ['H(3)(3)', 'O=C1C=[C]CC=CC1(2178)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction441',
    reactants = ['H(3)(3)', 'O=C1[C]=CCC=CC1(2179)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Cd_rad/OneDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction442',
    reactants = ['O=C1[CH]C[CH]CC=C1(2180)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for R2radExo;Y_rad_De;XH_Rrad_NDe
Exact match found for rate rule [R2radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C7H8O(572)(571)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction9',
    reactants = ['O=C1C=C[CH]C[CH]C1(2181)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for R2radExo;Y_rad_De;XH_Rrad_NDe
Exact match found for rate rule [R2radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction444',
    reactants = ['O=C1[CH]C[CH]C=CC1(2182)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.94659e+10,'s^-1'), n=0.2847, Ea=(27.8529,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_De;XH_Rrad_De] + [R2radExo;Y_rad_De;XH_Rrad] for rate rule [R2radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction445',
    reactants = ['[O]C1[C]=CCC=CC1(1743)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction446',
    reactants = ['[O]C1C=CCC=[C]C1(1741)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.6374e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction447',
    reactants = ['O=C1[CH]CC[C]=CC1(2183)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.08e+10,'s^-1'), n=-0.305, Ea=(93.094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3;Y_rad_De;XH_Rrad_De] for rate rule [R3radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction448',
    reactants = ['O=C1C=[C]CC[CH]C1(2184)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(6.94203e+09,'s^-1'), n=0.37, Ea=(99.6901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad_NDe] + [R3radExo;Y_rad;XH_Rrad_NDe] for rate rule [R3radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction449',
    reactants = ['[O]C1C=[C]CC=CC1(1746)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction450',
    reactants = ['O[C]1C=CCC=[C]C1(2185)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2.59e+08,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radEndo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction451',
    reactants = ['O=C1C[CH]C[C]=CC1(2186)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction452',
    reactants = ['O=C1C=[C]C[CH]CC1(2187)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction453',
    reactants = ['O=C1[CH]C=CCC[CH]1(2188)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction454',
    reactants = ['O[C]1C=[C]CC=CC1(2189)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(7.76e+08,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction455',
    reactants = ['O=C1C[C]=CC[CH]C1(2190)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad_NDe] for rate rule [R4radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction456',
    reactants = ['[O]C1C=CC[C]=CC1(1744)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(7.76e+08,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction457',
    reactants = ['O=C1[CH]CCC=[C]C1(2191)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(13.075,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4;Y_rad;XH_Rrad_De] + [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radExo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction458',
    reactants = ['O=C1[C]=CC[CH]CC1(2192)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad_NDe] for rate rule [R4radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction459',
    reactants = ['O=C1[C]=CCC[CH]C1(2193)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad_NDe] for rate rule [R4radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction460',
    reactants = ['[O]C1C=C[CH]C=CC1(1723)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(4.48312e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction461',
    reactants = ['O[C]1C=CC[C]=CC1(2194)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.85329e+09,'s^-1'), n=0.137, Ea=(13.075,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5;Y_rad;XH_Rrad_De] + [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.41421356237
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction462',
    reactants = ['O[C]1C=C[CH]C=CC1(2195)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad_NDe] for rate rule [R5radEndo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction463',
    reactants = ['O=C1C[CH][CH]C=CC1(2196)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(8.50442e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction464',
    reactants = ['O=C1C=C[CH][CH]CC1(2197)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction465',
    reactants = ['[O][C]1C=CCCC=C1(1759)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(8.50442e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction466',
    reactants = ['[CH]=CC(=O)CC=C[CH2](2198)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Ypri_rad_out] for rate rule [R7;C_rad_out_2H;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction467',
    reactants = ['[CH2]C=CCC=C[C]=O(2199)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Ypri_rad_out] for rate rule [R7;C_rad_out_2H;Ypri_rad_out]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction468',
    reactants = ['[CH]=CCC=CC[C]=O(2200)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.35773e+13,'s^-1'), n=0.0154583, Ea=(6.01101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;Y_rad_out;Ypri_rad_out] for rate rule [R7;CdsingleH_rad_out;Ypri_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction469',
    reactants = ['[CH]=CCC(=O)C=C[CH2](2201)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1.61967e+11,'s^-1'), n=0.0247333, Ea=(7.86034,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;Y_rad_out;Cpri_rad_out_2H] for rate rule [R7;CdsingleH_rad_out;Cpri_rad_out_2H]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction470',
    reactants = ['[CH]=CCC=CC([CH2])=O(2202)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(1.61967e+11,'s^-1'), n=0.0247333, Ea=(7.86034,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;Y_rad_out;Cpri_rad_out_2H] for rate rule [R7;CdsingleH_rad_out;Cpri_rad_out_2H]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction474',
    reactants = ['O=C1C=CCC[C]C1(2205)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(3.23663e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction475',
    reactants = ['O=C1C=CC[C]CC1(2206)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(3.23663e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction476',
    reactants = ['O=C1C[C]CC=CC1(2207)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(3.23663e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction477',
    reactants = ['O=C1[C]CCC=CC1(2208)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(2.90176e+13,'s^-1'), n=-0.332469, Ea=(37.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [singletcarbene_CH;CsJ2C;CH2(C)] + [CsJ2-C;CsJ2C;CH] for rate rule [CsJ2-C;CsJ2C;CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction479',
    reactants = ['[CH]1C[C]2C=CCC1O2(1705)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(7.69248e+14,'s^-1'), n=-0.917475, Ea=(150.312,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for R5JJ
Exact match found for rate rule [R5JJ]
Euclidian distance = 0
family: 1,4_Cyclic_birad_scission"""),
)

reaction(
    label = 'reaction480',
    reactants = ['O=C1CC2[CH]C[CH]C12(2210)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(7.69248e+14,'s^-1'), n=-0.917475, Ea=(150.312,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for R5JJ
Exact match found for rate rule [R5JJ]
Euclidian distance = 0
family: 1,4_Cyclic_birad_scission"""),
)

reaction(
    label = 'reaction481',
    reactants = ['O=C1[CH]C2CC2[CH]C1(2211)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RJJ] for rate rule [R6JJ]
Euclidian distance = 1.0
family: 1,4_Cyclic_birad_scission"""),
)

reaction(
    label = 'reaction471',
    reactants = ['C=C1C=CCC=CO1(2203)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction472',
    reactants = ['C7H8O(575)(574)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(1290.48,'s^-1'), n=2.90375, Ea=(139.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction473',
    reactants = ['OC1=C=CCC=CC1(2204)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_CsC;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction478',
    reactants = ['C=CC1CC1C=C=O(2209)'],
    products = ['C7H8O(574)(573)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(6.21184e+10,'s^-1'), n=0.288169, Ea=(147.049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_5_unsaturated_hexane] for rate rule [1_5_hexadiene]
Euclidian distance = 1.0
family: 6_membered_central_C-C_shift"""),
)

network(
    label = '118',
    isomers = [
        'C7H8O(574)(573)',
    ],
    reactants = [
        ('H(3)(3)', 'C7H7O(476)(475)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '118',
    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,
)

