species(
    label = 'S(674)(673)',
    structure = SMILES('OOC1=C[CH]CCCC1'),
    E0 = (28.0578,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4539.55,'J/mol'), sigma=(7.62112,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=709.07 K, Pc=23.27 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.64456,0.0180301,0.000208184,-3.19097e-07,1.34532e-10,3547.47,31.1859], Tmin=(100,'K'), Tmax=(912.711,'K')), NASAPolynomial(coeffs=[39.8681,-0.00874062,1.3668e-05,-2.80243e-09,1.7642e-13,-9657.4,-187.578], Tmin=(912.711,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.0578,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S)"""),
)

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 = 'S(675)(674)',
    structure = SMILES('O=C1C=CCCCC1'),
    E0 = (-130.416,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.154,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4424.75,'J/mol'), sigma=(7.01934,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=691.14 K, Pc=29.03 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.47894,0.00601185,0.000203458,-2.95373e-07,1.21824e-10,-15548.5,25.765], Tmin=(100,'K'), Tmax=(916.024,'K')), NASAPolynomial(coeffs=[33.1059,-0.00402645,1.01851e-05,-2.08849e-09,1.27593e-13,-26715.8,-153.371], Tmin=(916.024,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-130.416,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + ring(Cycloheptane)"""),
)

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 = 'OOC1=CC=CCCC1(1403)',
    structure = SMILES('OOC1=CC=CCCC1'),
    E0 = (-17.2133,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.813724,0.0919356,-7.59974e-05,3.15196e-08,-5.18118e-12,-1885.36,18.2783], Tmin=(100,'K'), Tmax=(1461.62,'K')), NASAPolynomial(coeffs=[22.2076,0.0289334,-1.13409e-05,2.02882e-09,-1.36982e-13,-8615.04,-101.524], Tmin=(1461.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-17.2133,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene)"""),
)

species(
    label = 'OOC1=C=CCCCC1(1404)',
    structure = SMILES('OOC1=C=CCCCC1'),
    E0 = (106.353,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.297028,0.0702341,-3.26711e-05,2.68126e-10,2.64256e-12,12933.8,27.1397], Tmin=(100,'K'), Tmax=(1241.19,'K')), NASAPolynomial(coeffs=[15.0809,0.0399779,-1.71197e-05,3.20216e-09,-2.21849e-13,7924.54,-52.7736], Tmin=(1241.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(106.353,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = 'OOC1C=CCCCC=1(1424)',
    structure = SMILES('OOC1C=CCCCC=1'),
    E0 = (-16.5477,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.462056,0.0915321,-7.71805e-05,3.33897e-08,-5.83274e-12,-1824.28,16.1858], Tmin=(100,'K'), Tmax=(1357.91,'K')), NASAPolynomial(coeffs=[18.7285,0.0350024,-1.47356e-05,2.73231e-09,-1.88515e-13,-7036.08,-82.2687], Tmin=(1357.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.5477,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene)"""),
)

species(
    label = '[O]C1=C[CH]CCCC1(1411)',
    structure = SMILES('[O]C1=C[CH]CCCC1'),
    E0 = (41.3678,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (110.154,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3364,-0.00170468,0.000251553,-3.67058e-07,1.53733e-10,5127.88,26.1627], Tmin=(100,'K'), Tmax=(904.803,'K')), NASAPolynomial(coeffs=[41.0691,-0.0197691,2.0248e-05,-4.13731e-09,2.70359e-13,-8512.79,-197.196], Tmin=(904.803,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(41.3678,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'HO2(8)(9)',
    structure = SMILES('[O]O'),
    E0 = (2.67648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1112.81,1388.53,3298.45],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (33.0067,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(892.977,'J/mol'), sigma=(3.458,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.02956,-0.00263985,1.5223e-05,-1.71671e-08,6.26738e-12,322.677,4.84428], Tmin=(100,'K'), Tmax=(923.913,'K')), NASAPolynomial(coeffs=[4.15133,0.00191146,-4.11274e-07,6.34957e-11,-4.86385e-15,83.4208,3.09341], Tmin=(923.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.67648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[C]1=C[CH]CCCC1(851)',
    structure = SMILES('[C]1=C[CH]CCCC1'),
    E0 = (355.963,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95009,-0.0119846,0.000257188,-3.59931e-07,1.48022e-10,42939.8,22.8743], Tmin=(100,'K'), Tmax=(907.683,'K')), NASAPolynomial(coeffs=[36.3822,-0.0152618,1.72656e-05,-3.52144e-09,2.2703e-13,30573.4,-173.594], Tmin=(907.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.963,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = '[O]O[C]1C=CCCCC1(1383)',
    structure = SMILES('[O]OC1=C[CH]CCCC1'),
    E0 = (180.062,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.927706,0.0142052,0.00020433,-3.10967e-07,1.31321e-10,21817.1,30.929], Tmin=(100,'K'), Tmax=(908.761,'K')), NASAPolynomial(coeffs=[38.0952,-0.0100809,1.44717e-05,-2.99842e-09,1.92807e-13,9309.38,-176.477], Tmin=(908.761,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(180.062,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(ROOJ)"""),
)

species(
    label = 'OOC1=C[CH]CC[CH]C1(1412)',
    structure = SMILES('OOC1=C[CH]CC[CH]C1'),
    E0 = (222.516,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.924945,0.0181852,0.000185397,-2.84514e-07,1.19921e-10,26919.4,32.7436], Tmin=(100,'K'), Tmax=(912.026,'K')), NASAPolynomial(coeffs=[35.4544,-0.004532,1.10488e-05,-2.31531e-09,1.45891e-13,15267.5,-160.011], Tmin=(912.026,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(222.516,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(RCCJCC)"""),
)

species(
    label = 'OOC1=C[CH]C[CH]CC1(1413)',
    structure = SMILES('OOC1=C[CH]C[CH]CC1'),
    E0 = (222.516,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.924945,0.0181852,0.000185397,-2.84514e-07,1.19921e-10,26919.4,32.7436], Tmin=(100,'K'), Tmax=(912.026,'K')), NASAPolynomial(coeffs=[35.4544,-0.004532,1.10488e-05,-2.31531e-09,1.45891e-13,15267.5,-160.011], Tmin=(912.026,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(222.516,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC) + radical(Allyl_S)"""),
)

species(
    label = 'OOC1[CH]CCC[CH]C=1(1414)',
    structure = SMILES('OOC1[CH]CCC[CH]C=1'),
    E0 = (227.96,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.831071,0.0129071,0.000216518,-3.28264e-07,1.38274e-10,27584.4,33.0132], Tmin=(100,'K'), Tmax=(911.207,'K')), NASAPolynomial(coeffs=[40.4468,-0.0130611,1.57379e-05,-3.1943e-09,2.03171e-13,14223.2,-188.126], Tmin=(911.207,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(227.96,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(CCJCO) + radical(Allyl_S)"""),
)

species(
    label = 'OOC1=C[CH][CH]CCC1(1415)',
    structure = SMILES('OO[C]1[CH]C=CCCC1'),
    E0 = (179.859,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.256832,0.0301248,0.000172778,-2.82531e-07,1.21441e-10,21815.6,30.1972], Tmin=(100,'K'), Tmax=(913.27,'K')), NASAPolynomial(coeffs=[40.1398,-0.00850695,1.2773e-05,-2.61412e-09,1.64502e-13,8857.08,-189.659], Tmin=(913.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(179.859,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(C2CsJOOH) + radical(C=CCJCO)"""),
)

species(
    label = 'OOC1=[C][CH]CCCC1(1416)',
    structure = SMILES('OOC1=[C][CH]CCCC1'),
    E0 = (265.9,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.617611,0.0225596,0.00018363,-2.90102e-07,1.23665e-10,32150.6,31.7563], Tmin=(100,'K'), Tmax=(911.322,'K')), NASAPolynomial(coeffs=[38.6602,-0.00920937,1.33724e-05,-2.74921e-09,1.74744e-13,19602.2,-179.049], Tmin=(911.322,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(265.9,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = 'OOC1=C[C]CCCC1(1423)',
    structure = SMILES('OO[C]1C=[C]CCCC1'),
    E0 = (300.448,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.485198,0.0276366,0.000167765,-2.71522e-07,1.16316e-10,36308.5,33.5607], Tmin=(100,'K'), Tmax=(913.16,'K')), NASAPolynomial(coeffs=[37.8951,-0.00681334,1.17621e-05,-2.42369e-09,1.52408e-13,24080.3,-173.067], Tmin=(913.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(300.448,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Cds_S) + radical(C2CsJOOH)"""),
)

species(
    label = 'OOC1=CC[CH]CCC1(1405)',
    structure = SMILES('OOC1=CC[CH]CCC1'),
    E0 = (81.4034,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.725936,0.0234194,0.00017641,-2.75984e-07,1.16929e-10,9953.84,34.5645], Tmin=(100,'K'), Tmax=(911.973,'K')), NASAPolynomial(coeffs=[35.3814,-0.00199534,1.00031e-05,-2.13347e-09,1.3425e-13,-1631.22,-158.296], Tmin=(911.973,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.4034,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC)"""),
)

species(
    label = 'OOC1=[C]CCCCC1(1406)',
    structure = SMILES('OOC1=[C]CCCCC1'),
    E0 = (124.787,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.418279,0.0277979,0.000174629,-2.81551e-07,1.20662e-10,15185,33.5784], Tmin=(100,'K'), Tmax=(911.274,'K')), NASAPolynomial(coeffs=[38.5881,-0.00667432,1.23277e-05,-2.56759e-09,1.63123e-13,2703.08,-177.339], Tmin=(911.274,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(124.787,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Cds_S)"""),
)

species(
    label = 'OOC1=CCC[CH]CC1(1407)',
    structure = SMILES('OOC1=CCC[CH]CC1'),
    E0 = (81.4034,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.725936,0.0234194,0.00017641,-2.75984e-07,1.16929e-10,9953.84,34.5645], Tmin=(100,'K'), Tmax=(911.973,'K')), NASAPolynomial(coeffs=[35.3814,-0.00199534,1.00031e-05,-2.13347e-09,1.3425e-13,-1631.22,-158.296], Tmin=(911.973,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.4034,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC)"""),
)

species(
    label = 'OOC1=CCCC[CH]C1(1408)',
    structure = SMILES('OOC1=CCCC[CH]C1'),
    E0 = (81.4034,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.725936,0.0234194,0.00017641,-2.75984e-07,1.16929e-10,9953.84,34.5645], Tmin=(100,'K'), Tmax=(911.973,'K')), NASAPolynomial(coeffs=[35.3814,-0.00199534,1.00031e-05,-2.13347e-09,1.3425e-13,-1631.22,-158.296], Tmin=(911.973,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.4034,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC)"""),
)

species(
    label = 'OOC1[CH]CCCCC=1(1409)',
    structure = SMILES('OOC1[CH]CCCCC=1'),
    E0 = (86.8472,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.631906,0.0181433,0.000207524,-3.19724e-07,1.35276e-10,10618.9,34.1415], Tmin=(100,'K'), Tmax=(911.155,'K')), NASAPolynomial(coeffs=[40.3742,-0.0105252,1.46926e-05,-3.01257e-09,1.91539e-13,-2675.66,-187.106], Tmin=(911.155,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(86.8472,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(CCJCO)"""),
)

species(
    label = '[O]OC1=CCCCCC1(1410)',
    structure = SMILES('[O]OC1=CCCCCC1'),
    E0 = (38.9498,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.728724,0.0194391,0.000195345,-3.02439e-07,1.2833e-10,4851.52,32.7498], Tmin=(100,'K'), Tmax=(908.661,'K')), NASAPolynomial(coeffs=[38.0222,-0.00754429,1.3426e-05,-2.81658e-09,1.81167e-13,-7589.35,-174.761], Tmin=(908.661,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(38.9498,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(ROOJ)"""),
)

species(
    label = 'OOC12[CH]C1CCCC2(1417)',
    structure = SMILES('OOC12[CH]C1CCCC2'),
    E0 = (106.968,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.183117,0.0689538,-1.21111e-05,-2.66889e-08,1.28718e-11,13015.4,28.5697], Tmin=(100,'K'), Tmax=(1080.87,'K')), NASAPolynomial(coeffs=[15.924,0.0418188,-1.76387e-05,3.35645e-09,-2.38363e-13,7794.88,-57.0038], Tmin=(1080.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(106.968,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_3_6_ane) + radical(CCJCOOH)"""),
)

species(
    label = '[CH2]CCC(=CC=C)OO(1418)',
    structure = SMILES('[CH2]CCC(=CC=C)OO'),
    E0 = (126.653,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1310,387.5,850,1000,350,440,435,1725,3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.513856,0.093909,-8.12644e-05,3.66817e-08,-6.71387e-12,15399.6,37.048], Tmin=(100,'K'), Tmax=(1298.07,'K')), NASAPolynomial(coeffs=[17.9941,0.0368773,-1.53617e-05,2.83562e-09,-1.95406e-13,10594.6,-57.0709], Tmin=(1298.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(126.653,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ)"""),
)

species(
    label = 'C1=C2CCCCC1O2(1419)',
    structure = SMILES('C1=C2CCCCC1O2'),
    E0 = (-189.233,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (110.154,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.499496,0.0792504,-3.07658e-05,-2.03725e-08,1.28713e-11,-22580.8,-4.93467], Tmin=(100,'K'), Tmax=(1089.7,'K')), NASAPolynomial(coeffs=[24.814,0.0264946,-1.34323e-05,2.84662e-09,-2.15497e-13,-30482.2,-140.174], Tmin=(1089.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-189.233,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(oxepane) - ring(Oxetane) + ring(oxepane) + ring(Cyclobutene)"""),
)

species(
    label = '[CH2]C1C=C(CCC1)OO(1420)',
    structure = SMILES('[CH2]C1C=C(CCC1)OO'),
    E0 = (61.9975,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.351778,0.0628784,8.39422e-06,-5.31657e-08,2.40247e-11,7603.26,31.4928], Tmin=(100,'K'), Tmax=(995.948,'K')), NASAPolynomial(coeffs=[16.6949,0.0375688,-1.42266e-05,2.63395e-09,-1.87822e-13,2347.73,-57.3285], Tmin=(995.948,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(61.9975,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(Isobutyl)"""),
)

species(
    label = '[O]C1=CC(O)CCCC1(1421)',
    structure = SMILES('[O]C1=CC(O)CCCC1'),
    E0 = (-272.552,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.448114,0.01801,0.000220003,-3.44092e-07,1.47428e-10,-32596.1,33.0316], Tmin=(100,'K'), Tmax=(904.884,'K')), NASAPolynomial(coeffs=[44.5384,-0.0191292,2.00538e-05,-4.11156e-09,2.69147e-13,-47034.2,-210.961], Tmin=(904.884,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-272.552,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C1CCCC[CH]C1O(1422)',
    structure = SMILES('O=C1CCCC[CH]C1O'),
    E0 = (-246.652,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.358636,0.088913,-6.88719e-05,2.7226e-08,-4.37144e-12,-29503.1,20.7612], Tmin=(100,'K'), Tmax=(1457.7,'K')), NASAPolynomial(coeffs=[18.4818,0.0372133,-1.56716e-05,2.89506e-09,-1.98578e-13,-34995.8,-77.2333], Tmin=(1457.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-246.652,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + ring(Cycloheptanone) + radical(CCJCO)"""),
)

species(
    label = 'OOC1[CH]CCCC=C1(1375)',
    structure = SMILES('OOC1[CH]CCCC=C1'),
    E0 = (76.1221,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.399736,0.0226205,0.000201435,-3.16078e-07,1.34297e-10,9337.82,34.7118], Tmin=(100,'K'), Tmax=(913.048,'K')), NASAPolynomial(coeffs=[41.6786,-0.0109285,1.45745e-05,-2.95971e-09,1.86482e-13,-4339.61,-194.301], Tmin=(913.048,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.1221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(CCJCOOH)"""),
)

species(
    label = 'OOC1[C]=CCCCC1(1376)',
    structure = SMILES('OOC1[C]=CCCCC1'),
    E0 = (113.549,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.345556,0.0251491,0.000192694,-3.06117e-07,1.3058e-10,13839.9,33.075], Tmin=(100,'K'), Tmax=(912.634,'K')), NASAPolynomial(coeffs=[41.227,-0.0101159,1.41172e-05,-2.88083e-09,1.81939e-13,384.639,-193.252], Tmin=(912.634,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(113.549,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Cds_S)"""),
)

species(
    label = 'S(428)(427)',
    structure = SMILES('[O]OC1C=CCCCC1'),
    E0 = (27.7118,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4468.79,'J/mol'), sigma=(7.53736,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=698.02 K, Pc=23.68 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.656564,0.0167838,0.000213433,-3.27033e-07,1.38258e-10,3506.43,32.2444], Tmin=(100,'K'), Tmax=(910.147,'K')), NASAPolynomial(coeffs=[40.6579,-0.0109803,1.52123e-05,-3.12906e-09,1.9992e-13,-9906.45,-190.657], Tmin=(910.147,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(27.7118,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(ROOJ)"""),
)

species(
    label = 'OOC1C=CCC[CH]C1(1377)',
    structure = SMILES('OOC1C=CCC[CH]C1'),
    E0 = (70.1655,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.653422,0.020768,0.000194486,-3.00566e-07,1.26855e-10,8608.77,34.0604], Tmin=(100,'K'), Tmax=(913.335,'K')), NASAPolynomial(coeffs=[38.0202,-0.00543658,1.17924e-05,-2.44665e-09,1.53062e-13,-3949.61,-174.209], Tmin=(913.335,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.1655,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC)"""),
)

species(
    label = 'OOC1C=[C]CCCC1(1378)',
    structure = SMILES('OOC1C=[C]CCCC1'),
    E0 = (113.549,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.345556,0.0251491,0.000192694,-3.06117e-07,1.3058e-10,13839.9,33.075], Tmin=(100,'K'), Tmax=(912.634,'K')), NASAPolynomial(coeffs=[41.227,-0.0101159,1.41172e-05,-2.88083e-09,1.81939e-13,384.639,-193.252], Tmin=(912.634,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(113.549,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Cds_S)"""),
)

species(
    label = 'OOC1C=CC[CH]CC1(1379)',
    structure = SMILES('OOC1C=CC[CH]CC1'),
    E0 = (70.1655,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.653422,0.020768,0.000194486,-3.00566e-07,1.26855e-10,8608.77,34.0604], Tmin=(100,'K'), Tmax=(913.335,'K')), NASAPolynomial(coeffs=[38.0202,-0.00543658,1.17924e-05,-2.44665e-09,1.53062e-13,-3949.61,-174.209], Tmin=(913.335,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.1655,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC)"""),
)

species(
    label = 'OOC1C=C[CH]CCC1(1380)',
    structure = SMILES('OOC1[CH]C=CCCC1'),
    E0 = (-7.03987,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.116912,0.0276409,0.000197694,-3.17108e-07,1.35697e-10,-652.935,29.7124], Tmin=(100,'K'), Tmax=(912.767,'K')), NASAPolynomial(coeffs=[43.4725,-0.0118108,1.51288e-05,-3.07144e-09,1.94049e-13,-14838.9,-209.849], Tmin=(912.767,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-7.03987,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(C=CCJCO)"""),
)

species(
    label = '[CH2]CCC=CC(=C)OO(1425)',
    structure = SMILES('[CH2]CCC=CC(=C)OO'),
    E0 = (127.318,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1310,387.5,850,1000,350,440,435,1725,3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.29496,0.0948318,-8.61271e-05,4.22327e-08,-8.56572e-12,15467.1,35.45], Tmin=(100,'K'), Tmax=(1163.92,'K')), NASAPolynomial(coeffs=[14.9789,0.0423407,-1.84795e-05,3.48584e-09,-2.43259e-13,11911.6,-40.5563], Tmin=(1163.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(127.318,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C1(C=CCCC1)OO(1426)',
    structure = SMILES('[CH2]C1(C=CCCC1)OO'),
    E0 = (42.5718,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0063558,0.0672367,9.90193e-06,-6.31984e-08,2.93578e-11,5282.36,31.4031], Tmin=(100,'K'), Tmax=(982.333,'K')), NASAPolynomial(coeffs=[20.4271,0.0328583,-1.20791e-05,2.26284e-09,-1.65007e-13,-1082.9,-78.7292], Tmin=(982.333,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(42.5718,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(CJCOOH)"""),
)

species(
    label = '[O]C1(O)C=CCCCC1(1427)',
    structure = SMILES('[O]C1(O)C=CCCCC1'),
    E0 = (-175.717,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0971377,0.0253243,0.000207877,-3.39285e-07,1.48131e-10,-20936.4,31.865], Tmin=(100,'K'), Tmax=(899.965,'K')), NASAPolynomial(coeffs=[47.1393,-0.0237439,2.29565e-05,-4.73415e-09,3.15109e-13,-35883.8,-226.13], Tmin=(899.965,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-175.717,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(C=CC(C)(O)OJ)"""),
)

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 = (196.169,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (333.961,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (195.746,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (28.0578,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (69.7397,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (358.64,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (391.855,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (434.308,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (434.308,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (445.516,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (391.651,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (477.692,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (512.698,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (206.505,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (324.983,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (209.015,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (123.034,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (505.247,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (89.8273,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (210.062,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (153.849,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (103.914,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (221.933,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (139.352,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (171.171,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (208.434,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (266.055,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (203.168,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (218.906,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (263.894,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (116.66,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (446.458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (154.096,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (199.89,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (114.248,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction37',
    reactants = ['H(3)(3)', 'OOC1=CC=CCCC1(1403)'],
    products = ['S(674)(673)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(1.35e+08,'cm^3/(mol*s)'), n=1.64, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2557 used for Cds-CsH_Cds-CdH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction38',
    reactants = ['H(3)(3)', 'OOC1=C=CCCCC1(1404)'],
    products = ['S(674)(673)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(5.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2714 used for Ca_Cds-CsH;HJ
Exact match found for rate rule [Ca_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction60',
    reactants = ['H(3)(3)', 'OOC1C=CCCCC=1(1424)'],
    products = ['S(674)(673)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(25.3411,'m^3/(mol*s)'), n=1.79231, Ea=(0.501101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-OneDe;HJ] for rate rule [Cds-CsH_Cds-CdOs;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction61',
    reactants = ['OH(5)(5)', 'S(675)(674)'],
    products = ['S(674)(673)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6.39e+06,'cm^3/(mol*s)'), n=2.09, Ea=(130.101,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-CdCs;YJ] for rate rule [Od_CO-CdCs;OJ_pri]
Euclidian distance = 2.0
family: R_Addition_MultipleBond
Ea raised from 123.9 to 130.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction45',
    reactants = ['OH(5)(5)', '[O]C1=C[CH]CCCC1(1411)'],
    products = ['S(674)(673)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(5.15e+13,'cm^3/(mol*s)'), n=-0.24, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 22 used for O_pri_rad;O_rad/OneDe
Exact match found for rate rule [O_pri_rad;O_rad/OneDe]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction46',
    reactants = ['HO2(8)(9)', '[C]1=C[CH]CCCC1(851)'],
    products = ['S(674)(673)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.87866e+07,'m^3/(mol*s)'), n=-0.180109, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDe;Y_rad] for rate rule [O_rad/NonDe;Cd_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction47',
    reactants = ['H(3)(3)', '[O]O[C]1C=CCCCC1(1383)'],
    products = ['S(674)(673)'],
    transitionState = 'TS7',
    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 = 'reaction48',
    reactants = ['H(3)(3)', 'OOC1=C[CH]CC[CH]C1(1412)'],
    products = ['S(674)(673)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction49',
    reactants = ['H(3)(3)', 'OOC1=C[CH]C[CH]CC1(1413)'],
    products = ['S(674)(673)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction50',
    reactants = ['H(3)(3)', 'OOC1[CH]CCC[CH]C=1(1414)'],
    products = ['S(674)(673)'],
    transitionState = 'TS10',
    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 = 'reaction51',
    reactants = ['H(3)(3)', 'OOC1=C[CH][CH]CCC1(1415)'],
    products = ['S(674)(673)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction52',
    reactants = ['H(3)(3)', 'OOC1=[C][CH]CCCC1(1416)'],
    products = ['S(674)(673)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(3)(3)', 'OOC1=C[C]CCCC1(1423)'],
    products = ['S(674)(673)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(5.78711e+07,'m^3/(mol*s)'), n=0.0433333, Ea=(0.458029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction39',
    reactants = ['OOC1=CC[CH]CCC1(1405)'],
    products = ['S(674)(673)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 160 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction40',
    reactants = ['OOC1=[C]CCCCC1(1406)'],
    products = ['S(674)(673)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['OOC1=CCC[CH]CC1(1407)'],
    products = ['S(674)(673)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(6.82e+09,'s^-1'), n=0.73, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 219 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction42',
    reactants = ['OOC1=CCCC[CH]C1(1408)'],
    products = ['S(674)(673)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(0.502,'s^-1'), n=3.86, Ea=(41.6308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 332 used for R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction43',
    reactants = ['OOC1[CH]CCCCC=1(1409)'],
    products = ['S(674)(673)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 334 used for R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction44',
    reactants = ['[O]OC1=CCCCCC1(1410)'],
    products = ['S(674)(673)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.19599e+09,'s^-1'), n=0.63, Ea=(50.8774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_SSMS;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction53',
    reactants = ['S(674)(673)'],
    products = ['OOC12[CH]C1CCCC2(1417)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.22857e+12,'s^-1'), n=0, Ea=(182.004,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_short;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn0c7_beta_short;doublebond_intra_pri_NdNd;radadd_intra_csHCs]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction54',
    reactants = ['[CH2]CCC(=CC=C)OO(1418)'],
    products = ['S(674)(673)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(114000,'s^-1'), n=1.2, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 46 used for R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction55',
    reactants = ['S(674)(673)'],
    products = ['OH(5)(5)', 'C1=C2CCCCC1O2(1419)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2.04e+11,'s^-1','*|/',1.74), n=0, Ea=(75.8559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3OO;C_rad/H/NonDeC_intra;OOH] for rate rule [R3OO_SD;C_rad/H/NonDeC_intra;OOH]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction56',
    reactants = ['[CH2]C1C=C(CCC1)OO(1420)'],
    products = ['S(674)(673)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction57',
    reactants = ['S(674)(673)'],
    products = ['[O]C1=CC(O)CCCC1(1421)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2.88e+10,'s^-1'), n=0, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3OOH;C_rad_out_H/NonDeC] for rate rule [R3OOH_SD;C_rad_out_H/NonDeC]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction58',
    reactants = ['S(674)(673)'],
    products = ['O=C1CCCC[CH]C1O(1422)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CsC;R_O] for rate rule [R_ROR;R1_doublebond;R2_doublebond_CsC;R_O_R]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction62',
    reactants = ['OOC1[CH]CCCC=C1(1375)'],
    products = ['S(674)(673)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1557.48,'s^-1'), n=2.79033, Ea=(132.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OOH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction63',
    reactants = ['OOC1[C]=CCCCC1(1376)'],
    products = ['S(674)(673)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(5.47136e+09,'s^-1'), n=1.04582, Ea=(152.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;Cs_H_out] for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_OOH/Cs]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction2',
    reactants = ['S(674)(673)'],
    products = ['S(428)(427)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(4.47099e+07,'s^-1'), n=1.47622, Ea=(175.11,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_noH;XH_out] for rate rule [R3H_SS_O;C_rad_out_OneDe/Cs;O_H_out]
Euclidian distance = 2.44948974278
family: intra_H_migration"""),
)

reaction(
    label = 'reaction64',
    reactants = ['OOC1C=CCC[CH]C1(1377)'],
    products = ['S(674)(673)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.05815e+09,'s^-1'), n=0.95, Ea=(148.741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_OOH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction65',
    reactants = ['OOC1C=[C]CCCC1(1378)'],
    products = ['S(674)(673)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(4.96975e+09,'s^-1'), n=0.933333, Ea=(150.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_Cs;Cs_H_out] for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_OOH/Cs]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction66',
    reactants = ['OOC1C=CC[CH]CC1(1379)'],
    products = ['S(674)(673)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(0.0013312,'s^-1'), n=4.0075, Ea=(46.4947,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_OOH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction67',
    reactants = ['S(674)(673)'],
    products = ['OOC1C=C[CH]CCC1(1380)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_single;Cs_H_out_H/(NonDeC/Cs)] for rate rule [R4H_SDS;C_rad_out_NDMustO;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction68',
    reactants = ['[CH2]CCC=CC(=C)OO(1425)'],
    products = ['S(674)(673)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(185000,'s^-1'), n=1.07, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 50 used for R7_linear;doublebond_intra_secNd_2H;radadd_intra_cs2H
Exact match found for rate rule [R7_linear;doublebond_intra_secNd_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction69',
    reactants = ['[CH2]C1(C=CCCC1)OO(1426)'],
    products = ['S(674)(673)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction70',
    reactants = ['S(674)(673)'],
    products = ['[O]C1(O)C=CCCCC1(1427)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(2.04257e+10,'s^-1'), n=0, Ea=(86.1903,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnOOH;C_rad_out_noH] for rate rule [ROOH;C_rad_out_OneDe/Cs]
Euclidian distance = 2.2360679775
family: intra_OH_migration"""),
)

network(
    label = '223',
    isomers = [
        'S(674)(673)',
    ],
    reactants = [
        ('OH(5)(5)', 'S(675)(674)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '223',
    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,
)

