species(
    label = 'C7H8O(585)(584)',
    structure = SMILES('OC12C=CC1C=CC2'),
    E0 = (70.4262,'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=(4314.04,'J/mol'), sigma=(7.04008,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=673.84 K, Pc=28.05 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.02795,0.0420739,4.86062e-05,-1.03014e-07,4.52562e-11,8598.69,24.6519], Tmin=(100,'K'), Tmax=(939.951,'K')), NASAPolynomial(coeffs=[21.1002,0.0156329,-3.31638e-06,5.65812e-10,-4.77588e-14,2219.95,-84.801], Tmin=(939.951,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.4262,'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)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5)"""),
)

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 = 'C1=CC2C=C[C]2C1(1427)',
    structure = SMILES('C1=CC2C=C[C]2C1'),
    E0 = (392.282,'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=[2.19252,0.0161328,9.281e-05,-1.34929e-07,5.35872e-11,47267.3,17.6229], Tmin=(100,'K'), Tmax=(945.341,'K')), NASAPolynomial(coeffs=[16.0543,0.0174722,-4.50677e-06,8.30269e-10,-6.79184e-14,41965.8,-62.6511], Tmin=(945.341,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(392.282,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + radical(Allyl_T)"""),
)

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 = '[O]C12C=CC1C=CC2(2351)',
    structure = SMILES('[O]C12C=CC1C=CC2'),
    E0 = (299.529,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.13,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39595,0.0359346,5.12832e-05,-9.682e-08,4.0661e-11,36138.1,24.5452], Tmin=(100,'K'), Tmax=(957.345,'K')), NASAPolynomial(coeffs=[18.142,0.0192122,-5.94319e-06,1.12748e-09,-8.8164e-14,30491.7,-68.2584], Tmin=(957.345,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(299.529,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'OC12C=C[C]1C=CC2(2352)',
    structure = SMILES('OC12C=C[C]1C=CC2'),
    E0 = (223,'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=[1.30024,0.0354209,5.99456e-05,-1.12693e-07,4.83288e-11,26939.9,24.5629], Tmin=(100,'K'), Tmax=(940.116,'K')), NASAPolynomial(coeffs=[20.6271,0.013938,-2.70532e-06,4.69819e-10,-4.21588e-14,20621.4,-81.7626], Tmin=(940.116,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(223,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + radical(CCJ(C)CO)"""),
)

species(
    label = 'OC12[CH]C=CC1C=C2(2353)',
    structure = SMILES('OC12[CH]C=CC1C=C2'),
    E0 = (140.57,'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=[1.28336,0.0278935,9.86174e-05,-1.63423e-07,6.87909e-11,17033.8,24.5339], Tmin=(100,'K'), Tmax=(933.148,'K')), NASAPolynomial(coeffs=[25.1701,0.00699287,1.22008e-06,-2.53926e-10,3.60324e-15,9027.85,-108.064], Tmin=(933.148,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.57,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = 'OC12[C]=CC1C=CC2(2354)',
    structure = SMILES('OC12[C]=CC1C=CC2'),
    E0 = (322.912,'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=[0.998747,0.0466325,2.39379e-05,-7.3849e-08,3.43052e-11,38963.1,25.2303], Tmin=(100,'K'), Tmax=(941.925,'K')), NASAPolynomial(coeffs=[19.8946,0.0151599,-3.60928e-06,6.18375e-10,-4.93788e-14,33239.9,-76.2852], Tmin=(941.925,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(322.912,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + radical(cyclobutene-vinyl)"""),
)

species(
    label = 'OC12C=CC1[C]=CC2(2355)',
    structure = SMILES('OC12C=CC1[C]=CC2'),
    E0 = (327.933,'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=[0.998747,0.0466325,2.39379e-05,-7.3849e-08,3.43052e-11,39567,25.2303], Tmin=(100,'K'), Tmax=(941.925,'K')), NASAPolynomial(coeffs=[19.8946,0.0151599,-3.60928e-06,6.18375e-10,-4.93788e-14,33843.8,-76.2852], Tmin=(941.925,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(327.933,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + radical(cyclopentene-vinyl)"""),
)

species(
    label = 'OC12C=[C]C1C=CC2(2356)',
    structure = SMILES('OC12C=[C]C1C=CC2'),
    E0 = (322.912,'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=[0.998747,0.0466325,2.39379e-05,-7.3849e-08,3.43052e-11,38963.1,25.2303], Tmin=(100,'K'), Tmax=(941.925,'K')), NASAPolynomial(coeffs=[19.8946,0.0151599,-3.60928e-06,6.18375e-10,-4.93788e-14,33239.9,-76.2852], Tmin=(941.925,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(322.912,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + radical(cyclobutene-vinyl)"""),
)

species(
    label = 'OC12C=CC1C=[C]C2(2357)',
    structure = SMILES('OC12C=CC1C=[C]C2'),
    E0 = (327.933,'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=[0.998747,0.0466325,2.39379e-05,-7.3849e-08,3.43052e-11,39567,25.2303], Tmin=(100,'K'), Tmax=(941.925,'K')), NASAPolynomial(coeffs=[19.8946,0.0151599,-3.60928e-06,6.18375e-10,-4.93788e-14,33843.8,-76.2852], Tmin=(941.925,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(327.933,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5) + radical(cyclopentene-vinyl)"""),
)

species(
    label = 'OC12C=C[C]1C[CH]C2(2360)',
    structure = SMILES('OC12[CH]C=C1C[CH]C2'),
    E0 = (260.481,'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=[1.29411,0.0448731,1.89591e-05,-5.24421e-08,2.18959e-11,31438.9,21.3177], Tmin=(100,'K'), Tmax=(1006.2,'K')), NASAPolynomial(coeffs=[13.3476,0.0314115,-1.23375e-05,2.32556e-09,-1.67103e-13,27269.1,-45.5753], Tmin=(1006.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(260.481,'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-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene) + radical(C=CCJCO) + radical(cyclopentane)"""),
)

species(
    label = 'OC12[CH]C[C]1C=CC2(2361)',
    structure = SMILES('OC12[CH]C[C]1C=CC2'),
    E0 = (295.876,'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=[1.65618,0.029575,6.96401e-05,-1.10537e-07,4.37702e-11,35689.8,22.967], Tmin=(100,'K'), Tmax=(970.794,'K')), NASAPolynomial(coeffs=[15.888,0.0257642,-9.18973e-06,1.77476e-09,-1.34577e-13,30342.9,-58.5786], Tmin=(970.794,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(295.876,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(CCJCO) + radical(CCJ(C)CO)"""),
)

species(
    label = 'OC12[CH]C[CH]C1C=C2(2312)',
    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(Cs_S) + radical(CCJCO)"""),
)

species(
    label = '[O]C12C[CH]C1C=CC2(2362)',
    structure = SMILES('[O]C12C[CH]C1C=CC2'),
    E0 = (360.155,'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=[1.56311,0.0381026,3.37159e-05,-6.37081e-08,2.4634e-11,43417.8,22.3284], Tmin=(100,'K'), Tmax=(1025.58,'K')), NASAPolynomial(coeffs=[12.3519,0.033326,-1.38564e-05,2.68112e-09,-1.94614e-13,39243.1,-39.5581], Tmin=(1025.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(360.155,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(CC(C)2OJ) + radical(cyclobutane)"""),
)

species(
    label = 'OC12C[CH][C]1C=CC2(2363)',
    structure = SMILES('OC12C[CH]C=C1[CH]C2'),
    E0 = (241.012,'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=[1.40289,0.0309869,7.99028e-05,-1.32752e-07,5.48747e-11,29104.4,22.7764], Tmin=(100,'K'), Tmax=(944.814,'K')), NASAPolynomial(coeffs=[20.106,0.0179383,-4.37578e-06,8.00127e-10,-6.6672e-14,22618.4,-82.0148], Tmin=(944.814,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(241.012,'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-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_0) + radical(cyclopentene-allyl) + radical(Allyl_S)"""),
)

species(
    label = 'OC12[CH]C=CC1[CH]C2(2364)',
    structure = SMILES('OC12C=C[CH]C1[CH]C2'),
    E0 = (250.082,'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=[1.69884,0.0320145,5.49509e-05,-8.98079e-08,3.50997e-11,30177.3,22.061], Tmin=(100,'K'), Tmax=(986.687,'K')), NASAPolynomial(coeffs=[13.5936,0.0297197,-1.13793e-05,2.18274e-09,-1.60883e-13,25594.4,-46.4937], Tmin=(986.687,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(250.082,'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-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(cyclobutane) + radical(cyclopentene-allyl)"""),
)

species(
    label = 'OC12[CH]CC1[C]=CC2(2365)',
    structure = SMILES('OC12[CH]CC1[C]=CC2'),
    E0 = (400.809,'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=[1.34688,0.040873,3.33634e-05,-7.14081e-08,2.96596e-11,48317.3,23.6627], Tmin=(100,'K'), Tmax=(983.338,'K')), NASAPolynomial(coeffs=[15.224,0.0268714,-1.00284e-05,1.90802e-09,-1.40537e-13,43535.9,-53.4882], Tmin=(983.338,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(400.809,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(CCJCO) + radical(cyclopentene-vinyl)"""),
)

species(
    label = 'OC12C=[C]C1C[CH]C2(2366)',
    structure = SMILES('OC12C=[C]C1C[CH]C2'),
    E0 = (402.218,'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=[1.56975,0.0418592,1.3625e-05,-4.01109e-08,1.62487e-11,48473.2,23.485], Tmin=(100,'K'), Tmax=(1030.9,'K')), NASAPolynomial(coeffs=[10.5399,0.0337505,-1.34209e-05,2.49941e-09,-1.7644e-13,45205.2,-26.944], Tmin=(1030.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(402.218,'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(cyclopentane) + radical(cyclobutene-vinyl)"""),
)

species(
    label = '[O]C12[CH]CC1C=CC2(2367)',
    structure = SMILES('[O]C12[CH]CC1C=CC2'),
    E0 = (372.218,'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=[1.59535,0.0323194,6.03015e-05,-9.87785e-08,3.89284e-11,44872.4,22.3591], Tmin=(100,'K'), Tmax=(982.495,'K')), NASAPolynomial(coeffs=[15.221,0.0277795,-1.05288e-05,2.0478e-09,-1.53464e-13,39736.7,-55.6465], Tmin=(982.495,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(372.218,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(CCJCO) + radical(CC(C)2OJ)"""),
)

species(
    label = 'OC12[CH]C=CC1C[CH]2(2368)',
    structure = SMILES('OC12[CH]CC1[CH]C=C2'),
    E0 = (262.146,'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=[1.72504,0.0262735,8.15438e-05,-1.25148e-07,4.96398e-11,31632.2,22.115], Tmin=(100,'K'), Tmax=(961.126,'K')), NASAPolynomial(coeffs=[16.6477,0.023871,-7.88259e-06,1.51034e-09,-1.16547e-13,26006.2,-63.632], Tmin=(961.126,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(262.146,'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-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(cyclopentene-allyl) + radical(CCJCO)"""),
)

species(
    label = 'OC12C[CH]C1[C]=CC2(2369)',
    structure = SMILES('OC12C[CH]C1[C]=CC2'),
    E0 = (388.745,'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=[1.30312,0.0467838,6.37631e-06,-3.58935e-08,1.52136e-11,46863.1,23.6739], Tmin=(100,'K'), Tmax=(1044.07,'K')), NASAPolynomial(coeffs=[12.4599,0.0322454,-1.32589e-05,2.51881e-09,-1.79844e-13,42996.1,-37.9945], Tmin=(1044.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(388.745,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(cyclobutane) + radical(cyclopentene-vinyl)"""),
)

species(
    label = 'OC12C=[C]C1[CH]CC2(2370)',
    structure = SMILES('OC12C=[C]C1[CH]CC2'),
    E0 = (410.879,'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=[1.50133,0.040252,2.5736e-05,-5.72344e-08,2.3158e-11,49520.3,23.722], Tmin=(100,'K'), Tmax=(1007.88,'K')), NASAPolynomial(coeffs=[12.75,0.0306504,-1.21248e-05,2.30395e-09,-1.66449e-13,45473,-39.4642], Tmin=(1007.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(410.879,'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(cyclobutene-vinyl) + radical(Cs_S)"""),
)

species(
    label = '[O]C12C=CC1C[CH]C2(2371)',
    structure = SMILES('[O]C12C=CC1C[CH]C2'),
    E0 = (378.835,'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=[1.98286,0.0309385,4.19333e-05,-6.46295e-08,2.3412e-11,45647.5,22.745], Tmin=(100,'K'), Tmax=(1040.51,'K')), NASAPolynomial(coeffs=[8.88845,0.0376433,-1.56679e-05,2.98886e-09,-2.13649e-13,42410.4,-19.4944], Tmin=(1040.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(378.835,'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)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(C=CC(C)2OJ) + radical(cyclopentane)"""),
)

species(
    label = 'OC12[CH][CH]CC1C=C2(2372)',
    structure = SMILES('OC12[CH][CH]CC1C=C2'),
    E0 = (349.635,'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=[1.81165,0.0319081,4.73506e-05,-7.89896e-08,3.09688e-11,42144.6,24.6377], Tmin=(100,'K'), Tmax=(983.426,'K')), NASAPolynomial(coeffs=[11.9922,0.0304527,-1.13689e-05,2.12734e-09,-1.54008e-13,38210.2,-34.1299], Tmin=(983.426,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(349.635,'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(cyclopentane)"""),
)

species(
    label = 'OC12[C]=CC1C[CH]C2(2373)',
    structure = SMILES('OC12[C]=CC1C[CH]C2'),
    E0 = (402.218,'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=[1.56975,0.0418592,1.3625e-05,-4.01109e-08,1.62487e-11,48473.2,23.485], Tmin=(100,'K'), Tmax=(1030.9,'K')), NASAPolynomial(coeffs=[10.5399,0.0337505,-1.34209e-05,2.49941e-09,-1.7644e-13,45205.2,-26.944], Tmin=(1030.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(402.218,'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(cyclopentane) + radical(cyclobutene-vinyl)"""),
)

species(
    label = '[O]C12C=CC1[CH]CC2(2374)',
    structure = SMILES('[O]C12C=CC1[CH]CC2'),
    E0 = (387.496,'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=[1.91039,0.0293839,5.38362e-05,-8.1447e-08,3.01744e-11,46694.7,22.9962], Tmin=(100,'K'), Tmax=(1019.43,'K')), NASAPolynomial(coeffs=[11.0885,0.0345577,-1.43792e-05,2.79497e-09,-2.03776e-13,42683.3,-31.9565], Tmin=(1019.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(387.496,'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)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(C=CC(C)2OJ) + radical(Cs_S)"""),
)

species(
    label = 'OC12C=C[C]1[CH]CC2(2375)',
    structure = SMILES('OC12[CH][CH]C1=CCC2'),
    E0 = (313.608,'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=[1.3915,0.0310905,7.92464e-05,-1.33326e-07,5.55646e-11,37836.4,26.4203], Tmin=(100,'K'), Tmax=(940.787,'K')), NASAPolynomial(coeffs=[20.5832,0.0162021,-3.37875e-06,5.96468e-10,-5.20872e-14,31273.1,-80.6874], Tmin=(940.787,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(313.608,'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-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_0) + radical(CCJCO) + radical(Allyl_S)"""),
)

species(
    label = 'OC12[C]=CC1[CH]CC2(2376)',
    structure = SMILES('OC12[C]=CC1[CH]CC2'),
    E0 = (410.879,'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=[1.50133,0.040252,2.5736e-05,-5.72344e-08,2.3158e-11,49520.3,23.722], Tmin=(100,'K'), Tmax=(1007.88,'K')), NASAPolynomial(coeffs=[12.75,0.0306504,-1.21248e-05,2.30395e-09,-1.66449e-13,45473,-39.4642], Tmin=(1007.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(410.879,'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(Cs_S) + radical(cyclobutene-vinyl)"""),
)

species(
    label = 'OC12C[C]=CC1[CH]C2(2377)',
    structure = SMILES('OC12C[C]=CC1[CH]C2'),
    E0 = (388.745,'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=[1.30312,0.0467838,6.37631e-06,-3.58935e-08,1.52136e-11,46863.1,23.6739], Tmin=(100,'K'), Tmax=(1044.07,'K')), NASAPolynomial(coeffs=[12.4599,0.0322454,-1.32589e-05,2.51881e-09,-1.79844e-13,42996.1,-37.9945], Tmin=(1044.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(388.745,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(cyclopentene-vinyl) + radical(cyclobutane)"""),
)

species(
    label = 'OC12[CH]CC1C=[C]C2(2378)',
    structure = SMILES('OC12[CH]CC1C=[C]C2'),
    E0 = (400.809,'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=[1.34688,0.040873,3.33634e-05,-7.14081e-08,2.96596e-11,48317.3,23.6627], Tmin=(100,'K'), Tmax=(983.338,'K')), NASAPolynomial(coeffs=[15.224,0.0268714,-1.00284e-05,1.90802e-09,-1.40537e-13,43535.9,-53.4882], Tmin=(983.338,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(400.809,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(cyclopentene-vinyl) + radical(CCJCO)"""),
)

species(
    label = '[CH]=CC1(O)[CH]C=CC1(2379)',
    structure = SMILES('[CH]=CC1(O)[CH]C=CC1'),
    E0 = (221.612,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3120,650,792.5,1650,2750,2850,2950,3050,3150,900,950,1000,1050,1100,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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=[1.16964,0.0334027,8.32819e-05,-1.42901e-07,5.99866e-11,26782.1,27.8457], Tmin=(100,'K'), Tmax=(941.149,'K')), NASAPolynomial(coeffs=[22.9721,0.0139481,-2.39093e-06,4.3577e-10,-4.30319e-14,19436,-93.2411], Tmin=(941.149,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(221.612,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopentene) + radical(C=CCJC(O)C=C) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC1C=CC[C]1O(2380)',
    structure = SMILES('[CH]=CC1C=CC[C]1O'),
    E0 = (344.952,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3120,650,792.5,1650,2750,2850,2950,3050,3150,900,950,1000,1050,1100,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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=[0.558631,0.0662297,-4.42411e-05,1.13408e-08,4.54974e-14,41620,26.8468], Tmin=(100,'K'), Tmax=(1132.36,'K')), NASAPolynomial(coeffs=[14.9614,0.0283446,-1.12657e-05,2.05895e-09,-1.42216e-13,37525.3,-48.1063], Tmin=(1132.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(344.952,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopentene) + radical(C2CsJOH) + radical(Cds_P)"""),
)

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

species(
    label = '[CH]=CC1C=CC1([CH2])O(2381)',
    structure = SMILES('[CH]=CC1C=CC1([CH2])O'),
    E0 = (455.082,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3000,3100,440,815,1455,1000,3120,650,792.5,1650,2750,2950,3150,900,1000,1100,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.280477,0.071344,-4.73497e-05,4.91366e-09,4.87644e-12,54877,28.6693], Tmin=(100,'K'), Tmax=(984.048,'K')), NASAPolynomial(coeffs=[17.5813,0.0233433,-8.21062e-06,1.45192e-09,-1.01005e-13,50391.1,-60.0109], Tmin=(984.048,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(455.082,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) + radical(C=CC(C)(O)CJ) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CCC1(O)[CH]C=C1(2382)',
    structure = SMILES('[CH]=CCC1(O)[CH]C=C1'),
    E0 = (367.075,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3120,650,792.5,1650,2750,2950,3150,900,1000,1100,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.409774,0.0606096,-7.17674e-07,-5.19083e-08,2.67757e-11,44294.9,27.8535], Tmin=(100,'K'), Tmax=(953.564,'K')), NASAPolynomial(coeffs=[21.1328,0.018695,-5.59333e-06,1.00541e-09,-7.5898e-14,38296.2,-81.8685], Tmin=(953.564,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(367.075,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) + radical(C=CCJCO) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C=CC1C=C[C]1O(2383)',
    structure = SMILES('[CH2]C=CC1[CH]C=C1O'),
    E0 = (281.627,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2950,3150,900,1000,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.599181,0.055308,1.24009e-05,-6.47323e-08,3.11925e-11,34012.1,24.1828], Tmin=(100,'K'), Tmax=(951.322,'K')), NASAPolynomial(coeffs=[20.8716,0.018297,-5.28588e-06,9.5211e-10,-7.30077e-14,27972.7,-84.0786], Tmin=(951.322,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(281.627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(Allyl_P) + radical(cyclobutene-allyl)"""),
)

species(
    label = 'OC12[C]CC1C=CC2(2384)',
    structure = SMILES('OC12[C]CC1C=CC2'),
    E0 = (372.064,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.06687,0.0500495,9.30882e-06,-4.40483e-08,1.90877e-11,44867.2,30.9976], Tmin=(100,'K'), Tmax=(1018.47,'K')), NASAPolynomial(coeffs=[14.1401,0.0318903,-1.28218e-05,2.43087e-09,-1.74575e-13,40483.1,-40.7618], Tmin=(1018.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(372.064,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + polycyclic(s2_4_5_ene_1)"""),
)

species(
    label = 'OC12C=CC1[C]CC2(2385)',
    structure = SMILES('OC12C=CC1[C]CC2'),
    E0 = (390.311,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16326,0.0494152,5.83784e-06,-3.75827e-08,1.62729e-11,47057,30.502], Tmin=(100,'K'), Tmax=(1029.26,'K')), NASAPolynomial(coeffs=[12.8282,0.0333539,-1.3415e-05,2.51906e-09,-1.79006e-13,43105.2,-33.6433], Tmin=(1029.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(390.311,'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-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene)"""),
)

species(
    label = 'OC12C[C]C1C=CC2(2386)',
    structure = SMILES('OC12C[C]C1C=CC2'),
    E0 = (369.86,'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=[0.989171,0.0541567,-6.6679e-06,-2.4453e-08,1.1443e-11,44602.5,30.5767], Tmin=(100,'K'), Tmax=(1065.76,'K')), NASAPolynomial(coeffs=[13.1826,0.0339141,-1.40982e-05,2.66435e-09,-1.88738e-13,40554,-35.8263], Tmin=(1065.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(369.86,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + polycyclic(s2_4_5_ene_1)"""),
)

species(
    label = 'OC12C=CC1C[C]C2(2387)',
    structure = SMILES('OC12C=CC1C[C]C2'),
    E0 = (392.515,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.23475,0.045361,2.17321e-05,-5.7234e-08,2.40181e-11,47321.9,30.9464], Tmin=(100,'K'), Tmax=(996.828,'K')), NASAPolynomial(coeffs=[13.9354,0.031089,-1.20051e-05,2.25497e-09,-1.62361e-13,42966.9,-39.4304], Tmin=(996.828,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(392.515,'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(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene)"""),
)

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 = 'OC12CC3[CH]C1[CH]C32(2389)',
    structure = SMILES('OC12CC3[CH]C1[CH]C32'),
    E0 = (467.028,'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=[1.91793,0.0430001,-3.33492e-06,-1.21113e-08,3.91797e-12,56247.5,15.2369], Tmin=(100,'K'), Tmax=(1467.18,'K')), NASAPolynomial(coeffs=[10.4887,0.0386015,-1.82304e-05,3.46864e-09,-2.38232e-13,51690.9,-36.3552], Tmin=(1467.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(467.028,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_4_5_ane) + polycyclic(s3_4_5_ane) + polycyclic(s2_4_4_ane) - ring(Cyclobutane) - ring(Cyclopentane) - ring(Cyclobutane) + radical(bicyclo[2.1.1]hexane-C2) + radical(bicyclo[2.1.1]hexane-C5)"""),
)

species(
    label = 'OC12[CH]C3C([CH]C31)C2(2348)',
    structure = SMILES('OC12[CH]C3C([CH]C31)C2'),
    E0 = (462.774,'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=[1.73613,0.040018,1.22492e-05,-3.13708e-08,1.08966e-11,55748.3,16.0157], Tmin=(100,'K'), Tmax=(1183.67,'K')), NASAPolynomial(coeffs=[9.59941,0.0385658,-1.77441e-05,3.45142e-09,-2.4489e-13,52127,-30.6795], Tmin=(1183.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(462.774,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_4_5_ane) + polycyclic(s3_4_5_ane) + polycyclic(s2_4_4_ane) - ring(Cyclobutane) - ring(Cyclopentane) - ring(Cyclobutane) + radical(bicyclo[2.1.1]hexane-C5) + radical(CCJCO)"""),
)

species(
    label = 'OC12[CH]C3C([CH]C1)C32(2390)',
    structure = SMILES('OC12[CH]C3C([CH]C1)C32'),
    E0 = (378.601,'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=[1.61424,0.0455972,-4.36463e-06,-1.42928e-08,5.17237e-12,45626.5,18.3011], Tmin=(100,'K'), Tmax=(1326.32,'K')), NASAPolynomial(coeffs=[10.5992,0.0378903,-1.7578e-05,3.37151e-09,-2.34882e-13,41537.6,-34.0128], Tmin=(1326.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(378.601,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_4_5_ane) + polycyclic(s2_3_5_ane) + polycyclic(s2_3_4_ane) - ring(Cyclopentane) - ring(Cyclobutane) - ring(Cyclopropane) + radical(CCJCO) + radical(bicyclo[3.1.0]hexane-C5-2)"""),
)

species(
    label = 'OC12C[CH]C3C1[CH]C32(2391)',
    structure = SMILES('OC12C[CH]C3C1[CH]C32'),
    E0 = (497.672,'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=[2.01572,0.0412288,-5.36167e-08,-1.42846e-08,4.40748e-12,59929.1,13.6175], Tmin=(100,'K'), Tmax=(1460.41,'K')), NASAPolynomial(coeffs=[9.89283,0.0395407,-1.87459e-05,3.57263e-09,-2.45615e-13,55507.6,-34.629], Tmin=(1460.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(497.672,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_4_5_ane) + polycyclic(s2_4_5_ane) + polycyclic(s3_4_4_ane) - ring(Cyclobutane) - ring(Cyclopentane) - ring(Cyclobutane) + radical(bicyclo[1.1.1]pentane-C2) + radical(bicyclo[2.1.1]hexane-C2)"""),
)

species(
    label = 'H2O(7)(7)',
    structure = SMILES('O'),
    E0 = (-251.721,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1591.57,3573.8,3573.81],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (18.0153,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(6727.26,'J/mol'), sigma=(2.641,'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=[3.99882,-0.000554831,2.76774e-06,-1.55665e-09,3.0233e-13,-30274.6,-0.0308942], Tmin=(100,'K'), Tmax=(1281.44,'K')), NASAPolynomial(coeffs=[3.1956,0.0019524,-1.67118e-07,-2.97938e-11,4.45139e-15,-30068.7,4.04335], Tmin=(1281.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-251.721,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""H2O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C1=CC2C=CC=2C1(2358)',
    structure = SMILES('C1=CC2C=CC=2C1'),
    E0 = (541.273,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (90.1225,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.08614,0.0329564,1.22106e-05,-2.99086e-08,1.08304e-11,65176.5,11.944], Tmin=(100,'K'), Tmax=(1131.16,'K')), NASAPolynomial(coeffs=[9.05793,0.0304176,-1.37486e-05,2.67459e-09,-1.90812e-13,62184.5,-28.8039], Tmin=(1131.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(541.273,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(307.635,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentadiene) + ring(cyclobutadiene_13)"""),
)

species(
    label = 'C1=CC2C=CC2=C1(2359)',
    structure = SMILES('C1=CC2C=CC2=C1'),
    E0 = (349.543,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (90.1225,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76938,0.0356811,1.90993e-05,-4.84098e-08,2.0166e-11,42132.4,10.2884], Tmin=(100,'K'), Tmax=(1005.45,'K')), NASAPolynomial(coeffs=[12.9843,0.0228493,-9.17576e-06,1.77881e-09,-1.30678e-13,38270.6,-51.8677], Tmin=(1005.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(349.543,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(307.635,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentadiene) + ring(Cyclobutene)"""),
)

species(
    label = 'C7H8O(583)(582)',
    structure = SMILES('OC1=CC2C=CC2C1'),
    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 = 'C=CC1C2C=C(O)C12(2388)',
    structure = SMILES('C=CC1C2C=C(O)C12'),
    E0 = (175.669,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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=[0.964262,0.0410209,5.74712e-05,-1.15208e-07,5.00304e-11,21261,23.8319], Tmin=(100,'K'), Tmax=(942.963,'K')), NASAPolynomial(coeffs=[22.7361,0.0137406,-2.64971e-06,4.8183e-10,-4.46264e-14,14261.8,-95.267], Tmin=(942.963,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.669,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'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-(Cds-Cds)CsCsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + polycyclic(s2_3_4_ene_1)"""),
)

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 = (421.172,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (511.321,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (434.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (358.126,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (534.704,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (539.725,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (534.704,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (539.725,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (283.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (319.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (381.442,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (423.555,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (329.98,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (349.772,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (500.499,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (501.909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (397.191,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (301.371,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (427.97,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (450.104,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (413.353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (374.608,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (462.886,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (422.014,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (352.833,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (471.547,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (449.413,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (409.177,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (229.143,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (353.237,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (126.912,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (462.195,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (374.606,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (288.74,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (459.503,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (477.75,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (457.299,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (479.955,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (73.3578,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (617.341,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (462.774,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (378.601,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (497.672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (521.345,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (329.616,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (217.476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (322.719,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction711',
    reactants = ['OH(5)(5)', 'C1=CC2C=C[C]2C1(1427)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;C_rad/OneDeCs2] for rate rule [O_pri_rad;C_rad/OneDeCs2]
Euclidian distance = 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction712',
    reactants = ['H(3)(3)', '[O]C12C=CC1C=CC2(2351)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction713',
    reactants = ['H(3)(3)', 'OC12C=C[C]1C=CC2(2352)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.62e+13,'cm^3/(mol*s)'), n=0.228, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 13 used for C_rad/TwoDeCs;H_rad
Exact match found for rate rule [C_rad/TwoDeCs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction714',
    reactants = ['H(3)(3)', 'OC12[CH]C=CC1C=C2(2353)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction715',
    reactants = ['H(3)(3)', 'OC12[C]=CC1C=CC2(2354)'],
    products = ['C7H8O(585)(584)'],
    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 = 'reaction716',
    reactants = ['H(3)(3)', 'OC12C=CC1[C]=CC2(2355)'],
    products = ['C7H8O(585)(584)'],
    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 = 'reaction717',
    reactants = ['H(3)(3)', 'OC12C=[C]C1C=CC2(2356)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS7',
    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 = 'reaction718',
    reactants = ['H(3)(3)', 'OC12C=CC1C=[C]C2(2357)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS8',
    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 = 'reaction721',
    reactants = ['OC12C=C[C]1C[CH]C2(2360)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(5.10299e+10,'s^-1'), n=0.2847, Ea=(23.1459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad_NDe] + [R2radExo;Y_rad;XH_Rrad_NDe] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction722',
    reactants = ['OC12[CH]C[C]1C=CC2(2361)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(5.10299e+10,'s^-1'), n=0.2847, Ea=(23.1459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad_NDe] + [R2radExo;Y_rad;XH_Rrad_NDe] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction723',
    reactants = ['OC12[CH]C[CH]C1C=C2(2312)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(5.10299e+10,'s^-1'), n=0.2847, Ea=(23.1459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad_NDe] + [R2radExo;Y_rad;XH_Rrad_NDe] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction724',
    reactants = ['[O]C12C[CH]C1C=CC2(2362)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction725',
    reactants = ['OC12C[CH][C]1C=CC2(2363)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(5.2748e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction726',
    reactants = ['OC12[CH]C=CC1[CH]C2(2364)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(6.94203e+09,'s^-1'), n=0.37, Ea=(99.6901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad_NDe] + [R3radExo;Y_rad;XH_Rrad_NDe] for rate rule [R3radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction727',
    reactants = ['OC12[CH]CC1[C]=CC2(2365)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS15',
    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 = 'reaction728',
    reactants = ['OC12C=[C]C1C[CH]C2(2366)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS16',
    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 = 'reaction729',
    reactants = ['[O]C12[CH]CC1C=CC2(2367)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.02844e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction730',
    reactants = ['OC12[CH]C=CC1C[CH]2(2368)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction731',
    reactants = ['OC12C[CH]C1[C]=CC2(2369)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction732',
    reactants = ['OC12C=[C]C1[CH]CC2(2370)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS20',
    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 = 'reaction733',
    reactants = ['[O]C12C=CC1C[CH]C2(2371)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad_NDe] for rate rule [R4radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction734',
    reactants = ['OC12[CH][CH]CC1C=C2(2372)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.02844e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction735',
    reactants = ['OC12[C]=CC1C[CH]C2(2373)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS23',
    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 = 'reaction736',
    reactants = ['[O]C12C=CC1[CH]CC2(2374)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad_NDe] for rate rule [R4radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction737',
    reactants = ['OC12C=C[C]1[CH]CC2(2375)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction738',
    reactants = ['OC12[C]=CC1[CH]CC2(2376)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS26',
    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 = 'reaction739',
    reactants = ['OC12C[C]=CC1[CH]C2(2377)'],
    products = ['C7H8O(585)(584)'],
    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 [R4radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction740',
    reactants = ['OC12[CH]CC1C=[C]C2(2378)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R4radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction741',
    reactants = ['[CH]=CC1(O)[CH]C=CC1(2379)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_H/OneDe;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_H/OneDe;CdsinglepriH_rad_out]
Euclidian distance = 2.82842712475
family: Birad_recombination"""),
)

reaction(
    label = 'reaction742',
    reactants = ['[CH]=CC1C=CC[C]1O(2380)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_NDMustO;CdsinglepriH_rad_out]
Euclidian distance = 3.74165738677
family: Birad_recombination"""),
)

reaction(
    label = 'reaction743',
    reactants = ['O[C]1C=C[CH]C=CC1(2195)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SDS;C_rad_out_NDMustO;Cpri_rad_out_H/OneDe]
Euclidian distance = 3.74165738677
family: Birad_recombination"""),
)

reaction(
    label = 'reaction744',
    reactants = ['[CH]=CC1C=CC1([CH2])O(2381)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;C_rad_out_2H;Ypri_rad_out] for rate rule [R5_SSSD;C_rad_out_2H;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction745',
    reactants = ['[CH]=CCC1(O)[CH]C=C1(2382)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(4e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_H/OneDe;Ypri_rad_out] for rate rule [R5_SSSD;C_rad_out_H/OneDe;CdsinglepriH_rad_out]
Euclidian distance = 2.82842712475
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction746',
    reactants = ['[CH2]C=CC1C=C[C]1O(2383)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R5_SSDS;C_rad_out_OneDe/O;Cpri_rad_out_2H]
Euclidian distance = 3.16227766017
family: Birad_recombination"""),
)

reaction(
    label = 'reaction747',
    reactants = ['OC12[C]CC1C=CC2(2384)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(3.23663e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction748',
    reactants = ['OC12C=CC1[C]CC2(2385)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(3.23663e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction749',
    reactants = ['OC12C[C]C1C=CC2(2386)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(3.23663e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction750',
    reactants = ['OC12C=CC1C[C]C2(2387)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(3.23663e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction615',
    reactants = ['C7H8O(577)(576)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS39',
    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;C=C_1;CdH(C)_2]
Euclidian distance = 1.0
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction752',
    reactants = ['OC12CC3[CH]C1[CH]C32(2389)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS40',
    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 = 'reaction753',
    reactants = ['OC12[CH]C3C([CH]C31)C2(2348)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RJJ] for rate rule [R6JJ]
Euclidian distance = 1.0
family: 1,4_Cyclic_birad_scission"""),
)

reaction(
    label = 'reaction754',
    reactants = ['OC12[CH]C3C([CH]C1)C32(2390)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RJJ] for rate rule [R6JJ]
Euclidian distance = 1.0
family: 1,4_Cyclic_birad_scission"""),
)

reaction(
    label = 'reaction755',
    reactants = ['OC12C[CH]C3C1[CH]C32(2391)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RJJ] for rate rule [R7JJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: 1,4_Cyclic_birad_scission"""),
)

reaction(
    label = 'reaction719',
    reactants = ['H2O(7)(7)', 'C1=CC2C=CC=2C1(2358)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/De2_Cd/Nd/De;H_OH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: 1,3_Insertion_ROR"""),
)

reaction(
    label = 'reaction720',
    reactants = ['H2O(7)(7)', 'C1=CC2C=CC2=C1(2359)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/H/De_Cd/Nd/De;H_OH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: 1,3_Insertion_ROR"""),
)

reaction(
    label = 'reaction705',
    reactants = ['C7H8O(585)(584)'],
    products = ['C7H8O(583)(582)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(6.21184e+10,'s^-1'), n=0.288169, Ea=(147.049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_5_unsaturated_hexane] for rate rule [1_5_hexadiene]
Euclidian distance = 1.0
family: 6_membered_central_C-C_shift"""),
)

reaction(
    label = 'reaction751',
    reactants = ['C=CC1C2C=C(O)C12(2388)'],
    products = ['C7H8O(585)(584)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(6.21184e+10,'s^-1'), n=0.288169, Ea=(147.049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_5_unsaturated_hexane] for rate rule [1_5_hexadiene]
Euclidian distance = 1.0
family: 6_membered_central_C-C_shift"""),
)

network(
    label = '124',
    isomers = [
        'C7H8O(585)(584)',
    ],
    reactants = [
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '124',
    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,
)

