species(
    label = 'C7H8O(578)(577)',
    structure = SMILES('OC1C=CC=CCC=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=[-0.0813753,0.0699695,-1.4351e-05,-4.86649e-08,2.8614e-11,-5654.73,20.8734], Tmin=(100,'K'), Tmax=(932.666,'K')), NASAPolynomial(coeffs=[25.2606,0.0116857,-1.67526e-06,2.17101e-10,-2.02015e-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-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + 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 = '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(495)(494)',
    structure = SMILES('OC1C=C[CH]C=CC=1'),
    E0 = (53.3354,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    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=[0.243558,0.0574981,2.36137e-05,-9.38989e-08,4.67038e-11,6573.41,18.6852], Tmin=(100,'K'), Tmax=(917.623,'K')), NASAPolynomial(coeffs=[27.4491,0.00461139,2.66105e-06,-6.458e-10,3.87173e-14,-1185.74,-125.3], Tmin=(917.623,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.3354,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'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) + radical(C=CCJC=C)"""),
)

species(
    label = 'OC1=CC=CC2CC12(2149)',
    structure = SMILES('OC1=CC=CC2CC12'),
    E0 = (-18.5017,'kJ/mol'),
    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=[1.20652,0.0365509,6.40988e-05,-1.16872e-07,4.92493e-11,-2101.97,20.1361], Tmin=(100,'K'), Tmax=(949.159,'K')), NASAPolynomial(coeffs=[20.6314,0.0173278,-4.51246e-06,8.47907e-10,-7.01662e-14,-8610.99,-87.4277], Tmin=(949.159,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.5017,'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)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_6_diene_1_3)"""),
)

species(
    label = 'OH(5)(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[C]1=CCC=CC=C1(1455)',
    structure = SMILES('[C]1=CCC=CC=C1'),
    E0 = (364.499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (91.1305,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.898556,0.0536037,-4.67814e-06,-4.06382e-08,2.19826e-11,43964.1,17.7097], Tmin=(100,'K'), Tmax=(939.78,'K')), NASAPolynomial(coeffs=[18.1007,0.0169825,-4.63849e-06,7.70412e-10,-5.5963e-14,39114.8,-72.8103], Tmin=(939.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(364.499,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(C=CJC=C)"""),
)

species(
    label = '[O]C1C=CC=CCC=1(2150)',
    structure = SMILES('[O]C1C=CC=CCC=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'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.277283,0.0660947,-2.22768e-05,-3.0918e-08,2.02334e-11,10902.7,21.0867], Tmin=(100,'K'), Tmax=(939.65,'K')), NASAPolynomial(coeffs=[21.553,0.0149923,-3.70167e-06,6.01893e-10,-4.50598e-14,5162,-89.5032], Tmin=(939.65,'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-Cds(Cds-Cds)O2s) + 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) + radical(C=C(C)OJ)"""),
)

species(
    label = 'OC1=[C]CC=CC=C1(2151)',
    structure = SMILES('OC1=[C]CC=CC=C1'),
    E0 = (189.452,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    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=[-0.10964,0.0745168,-3.89797e-05,-1.95504e-08,1.76841e-11,22948.4,21.4484], Tmin=(100,'K'), Tmax=(933.064,'K')), NASAPolynomial(coeffs=[24.0504,0.0112204,-1.97267e-06,2.70734e-10,-2.19104e-14,16686.6,-102.831], Tmin=(933.064,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(189.452,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'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) + radical(Cds_S)"""),
)

species(
    label = 'OC1C=CC=[C]CC=1(2152)',
    structure = SMILES('OC1C=CC=[C]CC=1'),
    E0 = (189.452,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    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=[-0.10964,0.0745168,-3.89797e-05,-1.95504e-08,1.76841e-11,22948.4,21.4484], Tmin=(100,'K'), Tmax=(933.064,'K')), NASAPolynomial(coeffs=[24.0504,0.0112204,-1.97267e-06,2.70734e-10,-2.19104e-14,16686.6,-102.831], Tmin=(933.064,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(189.452,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'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) + radical(Cds_S)"""),
)

species(
    label = 'OC1C=C[C]=CCC=1(2153)',
    structure = SMILES('OC1C=C[C]=CCC=1'),
    E0 = (150.606,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    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=[-1.35308,0.0902545,-9.01067e-05,4.30321e-08,-7.62271e-12,18330.1,25.057], Tmin=(100,'K'), Tmax=(1618.79,'K')), NASAPolynomial(coeffs=[24.4862,0.00996411,-4.72873e-07,-1.56157e-10,1.61228e-14,12118.7,-105.395], Tmin=(1618.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(150.606,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'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) + radical(C=CJC=C)"""),
)

species(
    label = 'OC1[C]=CC=CCC=1(2154)',
    structure = SMILES('OC1[C]=CC=CCC=1'),
    E0 = (150.606,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    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=[-1.35309,0.0902546,-9.0107e-05,4.30324e-08,-7.62278e-12,18330.1,25.0571], Tmin=(100,'K'), Tmax=(1618.78,'K')), NASAPolynomial(coeffs=[24.4866,0.00996358,-4.72605e-07,-1.56214e-10,1.61272e-14,12118.5,-105.397], Tmin=(1618.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(150.606,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'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-Cds(Cds-Cds)O2s) + 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) + radical(C=CJC=C)"""),
)

species(
    label = 'OC1C=[C]C=CCC=1(2155)',
    structure = SMILES('OC1C=[C]C=CCC=1'),
    E0 = (150.606,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    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=[-1.35309,0.0902546,-9.0107e-05,4.30324e-08,-7.62278e-12,18330.1,25.0571], Tmin=(100,'K'), Tmax=(1618.78,'K')), NASAPolynomial(coeffs=[24.4866,0.00996358,-4.72605e-07,-1.56214e-10,1.61272e-14,12118.5,-105.397], Tmin=(1618.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(150.606,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'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-Cds(Cds-Cds)O2s) + 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) + radical(C=CJC=C)"""),
)

species(
    label = '[O]C1[CH]CC=CC=C1(2109)',
    structure = SMILES('[O]C1[CH]CC=CC=C1'),
    E0 = (330.307,'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=[0.480261,0.0595434,-1.25097e-06,-4.77339e-08,2.40858e-11,39869.5,14.392], Tmin=(100,'K'), Tmax=(972.786,'K')), NASAPolynomial(coeffs=[20.2652,0.020795,-7.19811e-06,1.3641e-09,-1.02536e-13,34004.3,-90.8745], Tmin=(972.786,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(330.307,'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-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

species(
    label = 'O[C]1C=C[CH]C=CC1(2055)',
    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[C]1[CH]C=CCC=C1(1531)',
    structure = SMILES('OC1[CH]C=CC[CH]C=1'),
    E0 = (133.819,'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=[1.17392,-0.00523087,0.000271481,-4.01498e-07,1.69639e-10,16259.8,23.3275], Tmin=(100,'K'), Tmax=(903.911,'K')), NASAPolynomial(coeffs=[47.7104,-0.0346596,2.74148e-05,-5.46438e-09,3.58285e-13,636.092,-236.369], Tmin=(903.911,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.819,'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(C=CCJCO)"""),
)

species(
    label = 'OC1[CH]C[C]=CCC=1(2156)',
    structure = SMILES('OC1[CH]C[C]=CCC=1'),
    E0 = (313.534,'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=[1.35022,-0.00451445,0.000253915,-3.76837e-07,1.59851e-10,37863.9,29.5726], Tmin=(100,'K'), Tmax=(900.862,'K')), NASAPolynomial(coeffs=[44.8976,-0.0329256,2.65714e-05,-5.34592e-09,3.53723e-13,23324.7,-213.121], Tmin=(900.862,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(313.534,'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(Cds_S) + radical(CCJCO)"""),
)

species(
    label = 'OC1[C]=CC=CC[CH]1(2110)',
    structure = SMILES('OC1[C]=CC=CC[CH]1'),
    E0 = (337.788,'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=[0.277938,0.0682128,-3.22046e-05,-1.31026e-08,1.13802e-11,40772.6,15.7839], Tmin=(100,'K'), Tmax=(989.772,'K')), NASAPolynomial(coeffs=[19.2081,0.0219745,-7.99648e-06,1.48526e-09,-1.0758e-13,35542.9,-82.8372], Tmin=(989.772,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(337.788,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(Cds_S) + radical(CCJCO)"""),
)

species(
    label = 'OC1C=[C]C[CH]CC=1(2082)',
    structure = SMILES('OC1C=[C]C[CH]CC=1'),
    E0 = (291.258,'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=[0.0199333,0.0816951,-7.8557e-05,3.94122e-08,-7.87366e-12,35178.4,13.4477], Tmin=(100,'K'), Tmax=(1213.05,'K')), NASAPolynomial(coeffs=[16.8054,0.026346,-1.01154e-05,1.79836e-09,-1.2181e-13,31106.1,-70.7743], Tmin=(1213.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.258,'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-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(Cds_S) + radical(RCCJCC)"""),
)

species(
    label = 'OC1=[C]CC[CH]C=C1(2157)',
    structure = SMILES('OC1=[C]CCC=C[CH]1'),
    E0 = (230.548,'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=[0.947857,0.00453224,0.000237955,-3.64011e-07,1.55807e-10,27897.3,25.7193], Tmin=(100,'K'), Tmax=(902.125,'K')), NASAPolynomial(coeffs=[46.437,-0.0326046,2.6081e-05,-5.23107e-09,3.45112e-13,12993.7,-226.168], Tmin=(902.125,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(230.548,'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=CCJCO) + radical(Cds_S)"""),
)

species(
    label = 'O[C]1C=CC=[C]CC1(2158)',
    structure = SMILES('OC1=C[CH]C=[C]CC1'),
    E0 = (215.356,'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=[1.47751,-0.0117347,0.000283123,-4.12418e-07,1.74031e-10,26055.5,26.2903], Tmin=(100,'K'), Tmax=(899.472,'K')), NASAPolynomial(coeffs=[46.5815,-0.0358059,2.8911e-05,-5.83426e-09,3.8733e-13,10801.4,-226.223], Tmin=(899.472,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(215.356,'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(Cds_S) + radical(C=CCJC=C)"""),
)

species(
    label = 'O=C1[CH]C[CH]C=CC1(2042)',
    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=[1.75461,-0.0131015,0.000271426,-3.87705e-07,1.61671e-10,18746.5,25.5446], Tmin=(100,'K'), Tmax=(903.372,'K')), NASAPolynomial(coeffs=[41.8476,-0.0272901,2.37723e-05,-4.79389e-09,3.14565e-13,4837.93,-200.695], Tmin=(903.372,'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(C=C(C)OJ) + radical(Allyl_S)"""),
)

species(
    label = 'OC1=[C]C[CH]C=CC1(2129)',
    structure = SMILES('OC1=[C]C[CH]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(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = 'OC1[CH]CC=C[C]=C1(2113)',
    structure = SMILES('OC1[CH]CC=C[C]=C1'),
    E0 = (298.941,'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=[0.232466,0.0701696,-3.65935e-05,-9.32881e-09,1.04796e-11,36101.3,15.0696], Tmin=(100,'K'), Tmax=(973.127,'K')), NASAPolynomial(coeffs=[18.8148,0.022631,-7.7762e-06,1.38751e-09,-9.8367e-14,31119,-81.0903], Tmin=(973.127,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(298.941,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(CCJCO) + radical(C=CJC=C)"""),
)

species(
    label = 'OC1[C]=CC[CH]CC=1(2085)',
    structure = SMILES('OC1[C]=CC[CH]CC=1'),
    E0 = (252.411,'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=[-0.0441596,0.0838841,-8.38363e-05,4.44854e-08,-9.40315e-12,30508,12.7996], Tmin=(100,'K'), Tmax=(1150.72,'K')), NASAPolynomial(coeffs=[16.2403,0.0272774,-1.0047e-05,1.73536e-09,-1.1541e-13,26760.2,-68.0496], Tmin=(1150.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(252.411,'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-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=CJC=C) + radical(RCCJCC)"""),
)

species(
    label = 'OC1=[C]C[CH]CC=C1(2078)',
    structure = SMILES('OC1=[C]C[CH]CC=C1'),
    E0 = (291.258,'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=[0.0199343,0.0816951,-7.8557e-05,3.94121e-08,-7.87366e-12,35178.4,13.4477], Tmin=(100,'K'), Tmax=(1213.06,'K')), NASAPolynomial(coeffs=[16.8054,0.026346,-1.01154e-05,1.79836e-09,-1.2181e-13,31106.1,-70.7743], Tmin=(1213.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.258,'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-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(Cds_S) + radical(RCCJCC)"""),
)

species(
    label = 'OC1[CH]C[C]=CC=C1(2106)',
    structure = SMILES('OC1[CH]C[C]=CC=C1'),
    E0 = (337.788,'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=[0.277938,0.0682128,-3.22046e-05,-1.31026e-08,1.13802e-11,40772.6,15.7839], Tmin=(100,'K'), Tmax=(989.772,'K')), NASAPolynomial(coeffs=[19.2081,0.0219745,-7.99648e-06,1.48526e-09,-1.0758e-13,35542.9,-82.8372], Tmin=(989.772,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(337.788,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(CCJCO) + radical(Cds_S)"""),
)

species(
    label = '[O]C1[CH]CC=CCC=1(2159)',
    structure = SMILES('O=C1[CH]CC=CC[CH]1'),
    E0 = (189.924,'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=[1.54762,-0.00580305,0.00025016,-3.61225e-07,1.50354e-10,22986.8,25.6453], Tmin=(100,'K'), Tmax=(908.797,'K')), NASAPolynomial(coeffs=[40.5745,-0.0219722,2.00172e-05,-3.99628e-09,2.57182e-13,9467.51,-194.258], Tmin=(908.797,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(189.924,'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-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(CCJC=O) + radical(CCJC=O)"""),
)

species(
    label = 'OC1=[C]CC=CC[CH]1(2160)',
    structure = SMILES('OC1=[C]CC=CC[CH]1'),
    E0 = (313.534,'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=[1.35022,-0.00451445,0.000253915,-3.76837e-07,1.59851e-10,37863.9,29.5726], Tmin=(100,'K'), Tmax=(900.862,'K')), NASAPolynomial(coeffs=[44.8976,-0.0329256,2.65714e-05,-5.34592e-09,3.53723e-13,23324.7,-213.121], Tmin=(900.862,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(313.534,'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(Cds_S) + radical(CCJCO)"""),
)

species(
    label = 'OC1=CC[C]=C[CH]C1(2161)',
    structure = SMILES('OC1=CC[C]=C[CH]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(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = 'OC1=C[C]=C[CH]CC1(2134)',
    structure = SMILES('OC1=C[C]=C[CH]CC1'),
    E0 = (198.4,'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=[-0.0467605,0.074062,-3.5037e-05,-1.95998e-08,1.64103e-11,24021.4,9.9526], Tmin=(100,'K'), Tmax=(942.154,'K')), NASAPolynomial(coeffs=[21.79,0.0183041,-5.09631e-06,8.43255e-10,-6.04587e-14,18266.6,-102.8], Tmin=(942.154,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(198.4,'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-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(Allyl_S) + radical(C=CJC=C)"""),
)

species(
    label = 'OC1=[C]C=CCC[CH]1(2084)',
    structure = SMILES('OC1[C]=C[CH]CCC=1'),
    E0 = (199.066,'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=[-0.116831,0.078405,-5.18523e-05,1.33787e-09,8.07187e-12,24101.3,9.3894], Tmin=(100,'K'), Tmax=(954.688,'K')), NASAPolynomial(coeffs=[20.3638,0.02114,-6.72893e-06,1.14772e-09,-7.99486e-14,18889.9,-95.2812], Tmin=(954.688,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(199.066,'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-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=CJC=C) + radical(Allyl_S)"""),
)

species(
    label = 'OC1=CC=[C][CH]CC1(2137)',
    structure = SMILES('OC1=C[CH][C]=CCC1'),
    E0 = (215.356,'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=[1.47751,-0.0117347,0.000283123,-4.12418e-07,1.74031e-10,26055.5,26.2903], Tmin=(100,'K'), Tmax=(899.472,'K')), NASAPolynomial(coeffs=[46.5815,-0.0358059,2.8911e-05,-5.83426e-09,3.8733e-13,10801.4,-226.223], Tmin=(899.472,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(215.356,'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(Cds_S)"""),
)

species(
    label = 'OC1[CH]C[CH]C=CC=1(2077)',
    structure = SMILES('OC1[CH]C=C[CH]CC=1'),
    E0 = (133.819,'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=[1.17392,-0.00523087,0.000271481,-4.01498e-07,1.69639e-10,16259.8,23.3275], Tmin=(100,'K'), Tmax=(903.911,'K')), NASAPolynomial(coeffs=[47.7104,-0.0346596,2.74148e-05,-5.46438e-09,3.58285e-13,636.092,-236.369], Tmin=(903.911,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.819,'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(C=CCJCO)"""),
)

species(
    label = 'OC1[CH]CC=[C]C=C1(2108)',
    structure = SMILES('OC1[CH]CC=[C]C=C1'),
    E0 = (298.941,'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=[0.232466,0.0701696,-3.65935e-05,-9.32881e-09,1.04796e-11,36101.3,15.0696], Tmin=(100,'K'), Tmax=(973.127,'K')), NASAPolynomial(coeffs=[18.8148,0.022631,-7.7762e-06,1.38751e-09,-9.8367e-14,31119,-81.0903], Tmin=(973.127,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(298.941,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(CCJCO) + radical(C=CJC=C)"""),
)

species(
    label = 'O=C1[CH]C=CCC[CH]1(2048)',
    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=C1[CH]C[CH]CC=C1(2040)',
    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=[0.40212,0.0733037,-6.18115e-05,2.77182e-08,-5.04787e-12,23132.9,13.1042], Tmin=(100,'K'), Tmax=(1307.41,'K')), NASAPolynomial(coeffs=[14.7474,0.0294139,-1.14556e-05,2.04052e-09,-1.37751e-13,19381.9,-59.9482], Tmin=(1307.41,'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(RCCJCC) + radical(C=C(C)OJ)"""),
)

species(
    label = 'OC1=CC[CH][C]=CC1(2136)',
    structure = SMILES('OC1=CC[CH][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(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = 'OC1[CH]CCC=[C]C=1(2087)',
    structure = SMILES('OC1[CH][C]=CCCC=1'),
    E0 = (230.548,'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=[0.947857,0.00453224,0.000237955,-3.64011e-07,1.55807e-10,27897.3,25.7193], Tmin=(100,'K'), Tmax=(902.125,'K')), NASAPolynomial(coeffs=[46.437,-0.0326046,2.6081e-05,-5.23107e-09,3.45112e-13,12993.7,-226.168], Tmin=(902.125,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(230.548,'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=CCJCO) + radical(Cds_S)"""),
)

species(
    label = 'OC1=[C]C=C[CH]CC1(2135)',
    structure = SMILES('OC1=[C]C=C[CH]CC1'),
    E0 = (198.4,'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=[-0.0468448,0.0740631,-3.50408e-05,-1.95945e-08,1.6408e-11,24021.4,9.9529], Tmin=(100,'K'), Tmax=(942.167,'K')), NASAPolynomial(coeffs=[21.7903,0.0183036,-5.09603e-06,8.43189e-10,-6.04533e-14,18266.5,-102.801], Tmin=(942.167,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(198.4,'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-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(C=CJC=C) + radical(Allyl_S)"""),
)

species(
    label = 'OC1[CH]C=C[CH]C=C1(1540)',
    structure = SMILES('OC1[CH]C=C[CH]C=C1'),
    E0 = (89.41,'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=[2.06625,-0.0345968,0.000357157,-4.91119e-07,2.01683e-10,10895.5,27.0167], Tmin=(100,'K'), Tmax=(906.139,'K')), NASAPolynomial(coeffs=[48.2016,-0.0375691,2.98688e-05,-5.91298e-09,3.84051e-13,-5704.46,-236.474], Tmin=(906.139,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(89.41,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'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(C=CCJC(O)C=C) + radical(C=CCJC=C)"""),
)

species(
    label = 'C7H8O(577)(576)',
    structure = SMILES('OC1=CC=CC=CC1'),
    E0 = (-49.0552,'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=[-0.0197325,0.0657262,2.11819e-06,-6.91657e-08,3.67752e-11,-5734.28,21.4668], Tmin=(100,'K'), Tmax=(928.727,'K')), NASAPolynomial(coeffs=[26.7308,0.00877491,5.71258e-10,-9.75801e-11,1.35889e-16,-13215.7,-119.138], Tmin=(928.727,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-49.0552,'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-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'OC1=CC=C=CCC1(2162)',
    structure = SMILES('OC1=CC=C=CCC1'),
    E0 = (81.1914,'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=[0.904619,0.0463614,3.69795e-05,-8.89674e-08,3.94858e-11,9896.32,19.0424], Tmin=(100,'K'), Tmax=(949.112,'K')), NASAPolynomial(coeffs=[20.3361,0.0187638,-5.21502e-06,9.44658e-10,-7.39044e-14,3762.27,-86.5716], Tmin=(949.112,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.1914,'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(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = '[CH]=CCC=C(O)C=[CH](2163)',
    structure = SMILES('[CH]=CCC=C(O)C=[CH]'),
    E0 = (420.821,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3115,3125,620,680,785,800,1600,1700,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.860584,'amu*angstrom^2'), symmetry=1, barrier=(19.7865,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.860849,'amu*angstrom^2'), symmetry=1, barrier=(19.7926,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.862095,'amu*angstrom^2'), symmetry=1, barrier=(19.8213,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.862274,'amu*angstrom^2'), symmetry=1, barrier=(19.8254,'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=[-0.888164,0.0897107,-9.06233e-05,4.47008e-08,-8.37654e-12,50804.3,33.0622], Tmin=(100,'K'), Tmax=(1439.09,'K')), NASAPolynomial(coeffs=[23.6335,0.0136958,-3.20232e-06,4.09118e-10,-2.3155e-14,44560,-91.3402], Tmin=(1439.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(420.821,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'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-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC=CCC=[C]O(2164)',
    structure = SMILES('[CH]=CC=CCC=[C]O'),
    E0 = (418.569,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.820055,'amu*angstrom^2'), symmetry=1, barrier=(18.8547,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.819906,'amu*angstrom^2'), symmetry=1, barrier=(18.8513,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.819198,'amu*angstrom^2'), symmetry=1, barrier=(18.835,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.819694,'amu*angstrom^2'), symmetry=1, barrier=(18.8464,'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=[0.0387378,0.0736067,-4.21251e-05,-1.06813e-08,1.31677e-11,50497.3,33.0679], Tmin=(100,'K'), Tmax=(938.485,'K')), NASAPolynomial(coeffs=[21.398,0.0162535,-4.29414e-06,6.89447e-10,-4.91029e-14,45004.9,-76.525], Tmin=(938.485,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(418.569,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'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)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = '[CH]=CC=CC(O)=C[CH2](2165)',
    structure = SMILES('[CH]=CC=CC(O)=C[CH2]'),
    E0 = (260.927,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3120,650,792.5,1650,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3100,440,815,1455,1000,350,440,435,1725,180],'cm^-1')),
        HinderedRotor(inertia=(1.14974,'amu*angstrom^2'), symmetry=1, barrier=(26.4348,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.15689,'amu*angstrom^2'), symmetry=1, barrier=(26.5992,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.15828,'amu*angstrom^2'), symmetry=1, barrier=(26.6312,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.15349,'amu*angstrom^2'), symmetry=1, barrier=(26.5209,'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=[-0.122173,0.0746292,-3.35115e-05,-2.68416e-08,2.09011e-11,31545.5,28.4372], Tmin=(100,'K'), Tmax=(919.333,'K')), NASAPolynomial(coeffs=[23.6744,0.0132278,-2.07945e-06,2.21195e-10,-1.59779e-14,25389.5,-94.0506], Tmin=(919.333,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(260.927,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C(O)C=CC=C[CH2](2166)',
    structure = SMILES('[CH]=C(O)C=CC=C[CH2]'),
    E0 = (260.927,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3120,650,792.5,1650,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3100,440,815,1455,1000,350,440,435,1725,180],'cm^-1')),
        HinderedRotor(inertia=(1.14974,'amu*angstrom^2'), symmetry=1, barrier=(26.4348,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.15689,'amu*angstrom^2'), symmetry=1, barrier=(26.5992,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.15828,'amu*angstrom^2'), symmetry=1, barrier=(26.6312,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.15349,'amu*angstrom^2'), symmetry=1, barrier=(26.5209,'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=[-0.122173,0.0746292,-3.35115e-05,-2.68416e-08,2.09011e-11,31545.5,28.4372], Tmin=(100,'K'), Tmax=(919.333,'K')), NASAPolynomial(coeffs=[23.6744,0.0132278,-2.07945e-06,2.21195e-10,-1.59779e-14,25389.5,-94.0506], Tmin=(919.333,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(260.927,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CC=CCJ)"""),
)

species(
    label = 'OC1[C]CC=CC=C1(2118)',
    structure = SMILES('OC1[C]CC=CC=C1'),
    E0 = (334.45,'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=[0.97645,0.0150916,0.00018676,-2.94527e-07,1.26979e-10,40382.2,34.9288], Tmin=(100,'K'), Tmax=(901.79,'K')), NASAPolynomial(coeffs=[39.2186,-0.0191945,1.86688e-05,-3.83631e-09,2.53829e-13,27981.8,-176.127], Tmin=(901.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(334.45,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = 'OC1C=CC[C]CC=1(2097)',
    structure = SMILES('OC1C=CC[C]CC=1'),
    E0 = (293.027,'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=[0.644069,0.0204412,0.000182552,-2.98789e-07,1.30881e-10,35414.2,33.701], Tmin=(100,'K'), Tmax=(898.575,'K')), NASAPolynomial(coeffs=[42.4965,-0.0245448,2.17406e-05,-4.45789e-09,2.97716e-13,22187.3,-195.484], Tmin=(898.575,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(293.027,'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-CsCsHH) + group(Cs-CsCsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = 'OC1C=C[C]CCC=1(2168)',
    structure = SMILES('OC1C=C[C]CCC=1'),
    E0 = (221.999,'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=[0.743616,0.0126201,0.00021094,-3.35476e-07,1.45894e-10,26873.2,26.275], Tmin=(100,'K'), Tmax=(898.857,'K')), NASAPolynomial(coeffs=[45.9556,-0.0325809,2.60455e-05,-5.26364e-09,3.50617e-13,12443.5,-222.08], Tmin=(898.857,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(221.999,'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-CsCsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring) + ring(Cycloheptane)"""),
)

species(
    label = 'OC1[C]CC=CCC=1(2169)',
    structure = SMILES('OC1[C]CC=CCC=1'),
    E0 = (310.97,'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=[0.985857,0.0116151,0.000202603,-3.15602e-07,1.35664e-10,37561.1,35.8719], Tmin=(100,'K'), Tmax=(901.741,'K')), NASAPolynomial(coeffs=[41.2281,-0.0229987,2.08187e-05,-4.24396e-09,2.80623e-13,24453.1,-186.551], Tmin=(901.741,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(310.97,'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-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsOs) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = 'OC1=CCC=C[C]C1(2170)',
    structure = SMILES('OC1=CCC=C[C]C1'),
    E0 = (310.97,'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=[0.985534,0.0116191,0.000202588,-3.1558e-07,1.35653e-10,37561.1,35.873], Tmin=(100,'K'), Tmax=(901.753,'K')), NASAPolynomial(coeffs=[41.229,-0.0230002,2.08196e-05,-4.24417e-09,2.80641e-13,24452.8,-186.555], Tmin=(901.753,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(310.97,'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-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = 'C7H8O(592)(591)',
    structure = SMILES('OC1=CC2C=CCC12'),
    E0 = (45.7424,'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=(4298.03,'J/mol'), sigma=(6.88159,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=671.34 K, Pc=29.93 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.911967,0.0402821,6.46886e-05,-1.27241e-07,5.56529e-11,5638.17,23.3301], Tmin=(100,'K'), Tmax=(934.372,'K')), NASAPolynomial(coeffs=[24.3691,0.0103786,-5.07713e-07,4.50892e-11,-1.40858e-14,-1823.54,-104.717], Tmin=(934.372,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(45.7424,'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)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5)"""),
)

species(
    label = 'C7H8O(589)(588)',
    structure = SMILES('OC1=CCC2C=CC12'),
    E0 = (45.7424,'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=(4298.03,'J/mol'), sigma=(6.88159,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=671.34 K, Pc=29.93 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.911967,0.0402821,6.46886e-05,-1.27241e-07,5.56529e-11,5638.17,23.3301], Tmin=(100,'K'), Tmax=(934.372,'K')), NASAPolynomial(coeffs=[24.3691,0.0103786,-5.07713e-07,4.50892e-11,-1.40858e-14,-1823.54,-104.717], Tmin=(934.372,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(45.7424,'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)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5)"""),
)

species(
    label = 'OC12[CH]C[CH]C1C=C2(2171)',
    structure = SMILES('OC12[CH]C[CH]C1C=C2'),
    E0 = (358.296,'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=[1.73427,0.030396,5.91854e-05,-9.58509e-08,3.78144e-11,43192,24.9074], Tmin=(100,'K'), Tmax=(976.929,'K')), NASAPolynomial(coeffs=[14.3043,0.0271849,-9.97857e-06,1.91004e-09,-1.42229e-13,38433.2,-47.2282], Tmin=(976.929,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(358.296,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene) + radical(CCJCO) + radical(Cs_S)"""),
)

species(
    label = 'O=C1C=CC=CCC1(2167)',
    structure = SMILES('O=C1C=CC=CCC1'),
    E0 = (-31.0826,'kJ/mol'),
    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=[1.61381,-0.000757511,0.000219555,-3.19387e-07,1.32966e-10,-3602.66,23.4294], Tmin=(100,'K'), Tmax=(910.243,'K')), NASAPolynomial(coeffs=[36.614,-0.0159897,1.62989e-05,-3.27178e-09,2.09075e-13,-15715.1,-173.669], Tmin=(910.243,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-31.0826,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cd-Cd(CO)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cycloheptane)"""),
)

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 = (115.895,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (397.067,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (301.207,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (265.128,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (401.244,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (401.244,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (366.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (366.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (366.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (353.168,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (141.489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (161.672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (341.386,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (360.649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (314.119,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (323.642,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (315.047,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (232.954,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (318.144,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (398.631,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (352.101,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (330.483,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (377.013,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (214.897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (321.902,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (263.112,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (259.068,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (238.291,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (276.024,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (151.601,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (359.609,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (148.293,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (225.739,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (279.717,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (255.521,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (232.918,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (114.383,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (67.2269,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (266.472,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (426.832,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (424.58,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (269.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (269.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (421.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (310.255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (243.742,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (328.198,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (328.198,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (74.0235,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (74.0235,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (508.608,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (91.2841,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction618',
    reactants = ['C7H8O(578)(577)'],
    products = ['OC1=CC=CC2CC12(2149)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5.67327e+12,'s^-1'), n=-0.101958, Ea=(164.285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_5_unsaturated_hexane] for rate rule [linear_1_3_5_hexatriene]
Euclidian distance = 1.0
family: Intra_Diels_alder_monocyclic"""),
)

reaction(
    label = 'reaction619',
    reactants = ['OH(5)(5)', '[C]1=CCC=CC=C1(1455)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cd_rad/Cd] for rate rule [O_pri_rad;Cd_rad/Cd]
Euclidian distance = 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction620',
    reactants = ['H(3)(3)', '[O]C1C=CC=CCC=1(2150)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0.493, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for H_rad;O_rad/OneDe
Exact match found for rate rule [H_rad;O_rad/OneDe]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction621',
    reactants = ['H(3)(3)', 'C7H7O(495)(494)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(8.28e-13,'cm^3/(molecule*s)'), n=0.611, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 53 used for C_rad/H/CdCd;H_rad
Exact match found for rate rule [C_rad/H/CdCd;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -1.8 to -1.8 kJ/mol.
Ea raised from -1.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction622',
    reactants = ['H(3)(3)', 'OC1=[C]CC=CC=C1(2151)'],
    products = ['C7H8O(578)(577)'],
    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 = 'reaction623',
    reactants = ['H(3)(3)', 'OC1C=CC=[C]CC=1(2152)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS6',
    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 = 'reaction624',
    reactants = ['H(3)(3)', 'OC1C=C[C]=CCC=1(2153)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction625',
    reactants = ['H(3)(3)', 'OC1[C]=CC=CCC=1(2154)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction626',
    reactants = ['H(3)(3)', 'OC1C=[C]C=CCC=1(2155)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction627',
    reactants = ['[O]C1[CH]CC=CC=C1(2109)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS10',
    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;XH_Rrad_NDe]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction11',
    reactants = ['O[C]1C=C[CH]C=CC1(2055)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['O[C]1[CH]C=CCC=C1(1531)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['OC1[CH]C[C]=CCC=1(2156)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS13',
    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 = 'reaction631',
    reactants = ['OC1[C]=CC=CC[CH]1(2110)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.949e+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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction632',
    reactants = ['OC1C=[C]C[CH]CC=1(2082)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS15',
    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 = 'reaction633',
    reactants = ['OC1=[C]CC[CH]C=C1(2157)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.08e+10,'s^-1'), n=-0.305, Ea=(93.094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3;Y_rad_De;XH_Rrad_De] for rate rule [R3radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction634',
    reactants = ['O[C]1C=CC=[C]CC1(2158)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS17',
    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 = 'reaction635',
    reactants = ['O=C1[CH]C[CH]C=CC1(2042)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.00798e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction636',
    reactants = ['OC1=[C]C[CH]C=CC1(2129)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3radExo;Y_rad_NDe;XH_Rrad] for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction637',
    reactants = ['OC1[CH]CC=C[C]=C1(2113)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.47101e+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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction638',
    reactants = ['OC1[C]=CC[CH]CC=1(2085)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS21',
    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 = 'reaction639',
    reactants = ['OC1=[C]C[CH]CC=C1(2078)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction640',
    reactants = ['OC1[CH]C[C]=CC=C1(2106)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS23',
    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 [R4radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction641',
    reactants = ['[O]C1[CH]CC=CCC=1(2159)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2.05689e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction642',
    reactants = ['OC1=[C]CC=CC[CH]1(2160)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction643',
    reactants = ['OC1=CC[C]=C[CH]C1(2161)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction644',
    reactants = ['OC1=C[C]=C[CH]CC1(2134)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS27',
    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 [R4radEndo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction645',
    reactants = ['OC1=[C]C=CCC[CH]1(2084)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS28',
    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 = 'reaction646',
    reactants = ['OC1=CC=[C][CH]CC1(2137)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS29',
    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 = 'reaction647',
    reactants = ['OC1[CH]C[CH]C=CC=1(2077)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(5.18e+08,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction648',
    reactants = ['OC1[CH]CC=[C]C=C1(2108)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(7.76e+08,'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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction649',
    reactants = ['O=C1[CH]C=CCC[CH]1(2048)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2.14e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_De] for rate rule [R5radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction650',
    reactants = ['O=C1[CH]C[CH]CC=C1(2040)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction651',
    reactants = ['OC1=CC[CH][C]=CC1(2136)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS34',
    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 = 'reaction652',
    reactants = ['OC1[CH]CCC=[C]C=1(2087)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS35',
    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 = 'reaction653',
    reactants = ['OC1=[C]C=C[CH]CC1(2135)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad_NDe] for rate rule [R6radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction654',
    reactants = ['OC1[CH]C=C[CH]C=C1(1540)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS37',
    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 = 'reaction602',
    reactants = ['C7H8O(578)(577)'],
    products = ['C7H8O(577)(576)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(2.0262e+09,'s^-1'), n=1.0765, Ea=(115.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [1_3_pentadiene;CH_end;CdHC_2] + [1_3_pentadiene;CH2(C)_1;unsaturated_end] for rate rule [1_3_pentadiene;CH2(C)_1;CdHC_2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction655',
    reactants = ['OC1=CC=C=CCC1(2162)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(9.66e+08,'s^-1'), n=1.162, Ea=(185.28,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_pentadiene;CH2(C)_1;unsaturated_end] for rate rule [1_3_pentadiene;CH2(C)_1;CddC_2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction656',
    reactants = ['[CH]=CCC=C(O)C=[CH](2163)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(1.35773e+13,'s^-1'), n=0.0154583, Ea=(6.01101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;Y_rad_out;Ypri_rad_out] for rate rule [R7;CdsingleH_rad_out;CdsinglepriH_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction657',
    reactants = ['[CH]=CC=CCC=[C]O(2164)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS41',
    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;CdsingleND_rad_out;CdsinglepriH_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction658',
    reactants = ['[CH]=CC=CC(O)=C[CH2](2165)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS42',
    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 = 'reaction659',
    reactants = ['[CH]=C(O)C=CC=C[CH2](2166)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS43',
    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 = 'reaction661',
    reactants = ['OC1[C]CC=CC=C1(2118)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(1.61832e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CsJ2-C;CsJ2(CsC);CH]
Euclidian distance = 0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction662',
    reactants = ['OC1C=CC[C]CC=1(2097)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(6.84965e+11,'s^-1'), n=0.4135, Ea=(17.2276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;CsJ2C;CH2(C=C)] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C=C)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction663',
    reactants = ['OC1C=C[C]CCC=1(2168)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(5.65514e+12,'s^-1'), n=-0.428961, Ea=(21.7426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [singletcarbene_CH;CsJ2(C=C);CH2(C)] + [CsJ2-C;CsJ2(C=C);CH] for rate rule [CsJ2-C;CsJ2(C=C);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction664',
    reactants = ['OC1[C]CC=CCC=1(2169)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(6.84965e+11,'s^-1'), n=0.4135, Ea=(17.2276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;CsJ2(C=C);CH2(C=C)] for rate rule [CsJ2-C;CsJ2(C=C);CH2(C=C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction665',
    reactants = ['OC1=CCC=C[C]C1(2170)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(6.84965e+11,'s^-1'), n=0.4135, Ea=(17.2276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;CsJ2(C=C);CH2(C=C)] for rate rule [CsJ2-C;CsJ2(C=C);CH2(C=C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction666',
    reactants = ['C7H8O(578)(577)'],
    products = ['C7H8O(592)(591)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction667',
    reactants = ['C7H8O(578)(577)'],
    products = ['C7H8O(589)(588)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction668',
    reactants = ['OC12[CH]C[CH]C1C=C2(2171)'],
    products = ['C7H8O(578)(577)'],
    transitionState = 'TS51',
    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 = 'reaction660',
    reactants = ['C7H8O(578)(577)'],
    products = ['O=C1C=CC=CCC1(2167)'],
    transitionState = 'TS52',
    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"""),
)

network(
    label = '354',
    isomers = [
        'C7H8O(578)(577)',
    ],
    reactants = [
        ('H(3)(3)', 'C7H7O(495)(494)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '354',
    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,
)

