species(
    label = 'S(213)(212)',
    structure = SMILES('C=CC=CCO[O]'),
    E0 = (128.27,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.617223,'amu*angstrom^2'), symmetry=1, barrier=(14.1912,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.616803,'amu*angstrom^2'), symmetry=1, barrier=(14.1815,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.616486,'amu*angstrom^2'), symmetry=1, barrier=(14.1742,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3857.61,'J/mol'), sigma=(6.30207,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=602.55 K, Pc=34.97 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03674,0.0608182,-5.10545e-05,2.27959e-08,-4.14589e-12,15537.5,25.7137], Tmin=(100,'K'), Tmax=(1305.45,'K')), NASAPolynomial(coeffs=[12.7278,0.0249956,-9.89297e-06,1.77541e-09,-1.20324e-13,12485.1,-33.805], Tmin=(1305.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(128.27,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ)"""),
)

species(
    label = 'O2(2)(2)',
    structure = SMILES('[O][O]'),
    E0 = (-8.62178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1483.7],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(887.157,'J/mol'), sigma=(3.467,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53764,-0.00122828,5.36759e-06,-4.93128e-09,1.45955e-12,-1037.99,4.6718], Tmin=(100,'K'), Tmax=(1087.71,'K')), NASAPolynomial(coeffs=[3.16427,0.00169454,-8.00335e-07,1.5903e-10,-1.14891e-14,-1048.45,6.08303], Tmin=(1087.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.62178,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C5H7(211)(210)',
    structure = SMILES('[CH2]C=CC=C'),
    E0 = (175.951,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(1.52628,'amu*angstrom^2'), symmetry=1, barrier=(35.0921,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.5297,'amu*angstrom^2'), symmetry=1, barrier=(35.1709,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3140.68,'J/mol'), sigma=(5.4037,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=490.57 K, Pc=45.16 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.2987,0.0238036,3.93739e-05,-6.93177e-08,2.88419e-11,21235.8,16.7723], Tmin=(100,'K'), Tmax=(942.053,'K')), NASAPolynomial(coeffs=[11.9106,0.0173605,-5.0926e-06,8.77895e-10,-6.40305e-14,17899.7,-37.1203], Tmin=(942.053,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.951,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ)"""),
)

species(
    label = 'O(4)(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C5H7O(216)(215)',
    structure = SMILES('C=CC=CC[O]'),
    E0 = (130.465,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,324.17,324.798,326.428],'cm^-1')),
        HinderedRotor(inertia=(0.0834456,'amu*angstrom^2'), symmetry=1, barrier=(6.17438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147528,'amu*angstrom^2'), symmetry=1, barrier=(11.0638,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3714.19,'J/mol'), sigma=(6.10713,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=580.15 K, Pc=37 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80098,0.0446979,-2.65813e-05,7.81281e-09,-9.36109e-13,15773.2,22.3196], Tmin=(100,'K'), Tmax=(1862.48,'K')), NASAPolynomial(coeffs=[11.7735,0.0232802,-9.33191e-06,1.63842e-09,-1.07321e-13,12058.5,-31.9938], Tmin=(1862.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.465,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CCOJ)"""),
)

species(
    label = 'CH2CHCHCH(1116)',
    structure = SMILES('[CH]=CC=C'),
    E0 = (346.45,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.31937,'amu*angstrom^2'), symmetry=1, barrier=(30.3349,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (53.0825,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.64255,0.0163337,3.86225e-05,-6.71377e-08,2.83603e-11,41729.6,13.282], Tmin=(100,'K'), Tmax=(937.724,'K')), NASAPolynomial(coeffs=[12.9705,0.00669127,-1.0007e-06,1.67602e-10,-1.71436e-14,38279.7,-43.9476], Tmin=(937.724,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.45,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""CH2CHCHCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]O[O](1192)',
    structure = SMILES('[CH2]O[O]'),
    E0 = (206.89,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,291.4,3698.41],'cm^-1')),
        HinderedRotor(inertia=(0.374161,'amu*angstrom^2'), symmetry=1, barrier=(22.5475,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.92062,0.01896,-2.08418e-05,1.10972e-08,-2.15336e-12,24926,11.4734], Tmin=(100,'K'), Tmax=(1506.17,'K')), NASAPolynomial(coeffs=[8.03876,0.00135559,6.86049e-07,-2.00083e-10,1.53436e-14,23839.3,-13.8042], Tmin=(1506.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(206.89,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(ROOJ) + radical(CsJOOH)"""),
)

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 = 'C=CC=C[CH]O[O](1531)',
    structure = SMILES('[CH2]C=CC=CO[O]'),
    E0 = (243.658,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.920477,'amu*angstrom^2'), symmetry=1, barrier=(21.1636,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.92045,'amu*angstrom^2'), symmetry=1, barrier=(21.163,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.920435,'amu*angstrom^2'), symmetry=1, barrier=(21.1626,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.19261,0.0517996,-2.08373e-05,-1.61991e-08,1.20077e-11,29415.5,26.0962], Tmin=(100,'K'), Tmax=(937.741,'K')), NASAPolynomial(coeffs=[15.1311,0.0171574,-5.11526e-06,8.4127e-10,-5.79576e-14,25710.4,-46.0702], Tmin=(937.741,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.658,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CC=CCJ) + radical(ROOJ)"""),
)

species(
    label = 'C=CC=[C]CO[O](1532)',
    structure = SMILES('C=CC=[C]CO[O]'),
    E0 = (366.111,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.565242,'amu*angstrom^2'), symmetry=1, barrier=(12.996,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.565182,'amu*angstrom^2'), symmetry=1, barrier=(12.9947,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.565231,'amu*angstrom^2'), symmetry=1, barrier=(12.9958,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.23899,0.0625742,-6.56735e-05,3.87466e-08,-9.43871e-12,44130.9,25.4679], Tmin=(100,'K'), Tmax=(984.28,'K')), NASAPolynomial(coeffs=[9.95598,0.0271491,-1.16866e-05,2.18018e-09,-1.5102e-13,42414.9,-16.4484], Tmin=(984.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(366.111,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = 'C2H3(28)(29)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'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=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH]=CCO[O](1533)',
    structure = SMILES('[CH]=CCO[O]'),
    E0 = (329.273,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.376082,'amu*angstrom^2'), symmetry=1, barrier=(8.64688,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.375142,'amu*angstrom^2'), symmetry=1, barrier=(8.62525,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.0627,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96454,0.051907,-9.03038e-05,8.42132e-08,-2.96208e-11,39668.9,18.753], Tmin=(100,'K'), Tmax=(878.283,'K')), NASAPolynomial(coeffs=[5.14603,0.0210529,-9.65995e-06,1.78529e-09,-1.1937e-13,39741.2,7.41019], Tmin=(878.283,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.273,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_P) + radical(ROOJ)"""),
)

species(
    label = 'C=C[C]=CCO[O](1534)',
    structure = SMILES('C=C[C]=CCO[O]'),
    E0 = (327.265,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.63327,'amu*angstrom^2'), symmetry=1, barrier=(14.5601,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.635222,'amu*angstrom^2'), symmetry=1, barrier=(14.605,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.05553,'amu*angstrom^2'), symmetry=1, barrier=(70.2527,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.09079,0.0657543,-7.43895e-05,4.81961e-08,-1.27883e-11,39464.1,25.1212], Tmin=(100,'K'), Tmax=(912.607,'K')), NASAPolynomial(coeffs=[9.86408,0.0272976,-1.11755e-05,2.01412e-09,-1.36166e-13,37862.9,-16.4019], Tmin=(912.607,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(327.265,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(C=CJC=C)"""),
)

species(
    label = 'C=[C]C=CCO[O](1535)',
    structure = SMILES('C=C=C[CH]CO[O]'),
    E0 = (304.656,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2850,1437.5,1250,1305,750,350,540,610,2055,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.27999,'amu*angstrom^2'), symmetry=1, barrier=(29.4294,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.27909,'amu*angstrom^2'), symmetry=1, barrier=(29.4088,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.28077,'amu*angstrom^2'), symmetry=1, barrier=(29.4473,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.02058,0.0684562,-7.28152e-05,4.26602e-08,-1.03243e-11,36746.5,23.0659], Tmin=(100,'K'), Tmax=(988.088,'K')), NASAPolynomial(coeffs=[10.6895,0.0293143,-1.33949e-05,2.56923e-09,-1.80786e-13,34835.7,-23.4654], Tmin=(988.088,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(304.656,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(ROOJ) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]=CC=CCO[O](1536)',
    structure = SMILES('[CH]=CC=CCO[O]'),
    E0 = (375.366,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.663528,'amu*angstrom^2'), symmetry=1, barrier=(15.2558,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.659804,'amu*angstrom^2'), symmetry=1, barrier=(15.1702,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.661674,'amu*angstrom^2'), symmetry=1, barrier=(15.2132,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10283,0.0626934,-6.20181e-05,3.29906e-08,-7.11315e-12,45251.3,25.8806], Tmin=(100,'K'), Tmax=(1115.62,'K')), NASAPolynomial(coeffs=[11.9293,0.0238755,-9.82536e-06,1.80133e-09,-1.23872e-13,42835.7,-27.5351], Tmin=(1115.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(375.366,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_P)"""),
)

species(
    label = 'CC=CC=CO[O](1538)',
    structure = SMILES('CC=CC=CO[O]'),
    E0 = (125.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.874733,0.0611591,-4.57529e-05,1.20204e-08,9.60297e-13,15225.7,25.6786], Tmin=(100,'K'), Tmax=(997.294,'K')), NASAPolynomial(coeffs=[14.6238,0.0208407,-7.41222e-06,1.29824e-09,-8.89165e-14,11746,-44.3121], Tmin=(997.294,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(125.603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(ROOJ)"""),
)

species(
    label = '[O]OCC1C=CC1(1539)',
    structure = SMILES('[O]OCC1C=CC1'),
    E0 = (176.398,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53193,0.0427249,3.58357e-06,-3.37202e-08,1.54727e-11,21314.8,23.6895], Tmin=(100,'K'), Tmax=(998.084,'K')), NASAPolynomial(coeffs=[12.7082,0.0246393,-9.3706e-06,1.74028e-09,-1.24316e-13,17753.7,-36.8714], Tmin=(998.084,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(176.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(ROOJ)"""),
)

species(
    label = 'C=C[CH]C1COO1(1524)',
    structure = SMILES('C=C[CH]C1COO1'),
    E0 = (145.004,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.842938,0.0595075,-4.13043e-05,1.41005e-08,-1.92428e-12,17562,20.5023], Tmin=(100,'K'), Tmax=(1715.74,'K')), NASAPolynomial(coeffs=[16.5798,0.0228201,-9.23081e-06,1.63835e-09,-1.08473e-13,12161.8,-63.9151], Tmin=(1715.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.004,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(12dioxetane) + radical(C=CCJCO)"""),
)

species(
    label = '[CH2]C1C=CCOO1(1525)',
    structure = SMILES('[CH2]C1C=CCOO1'),
    E0 = (140.105,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.75802,0.0275931,6.32729e-05,-1.05532e-07,4.29799e-11,16951.1,21.5719], Tmin=(100,'K'), Tmax=(960.856,'K')), NASAPolynomial(coeffs=[17.306,0.0172537,-5.48889e-06,1.08427e-09,-8.69894e-14,11452.7,-65.8816], Tmin=(960.856,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.105,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(36dihydro12dioxin) + radical(CJCOOH)"""),
)

species(
    label = 'C=CC=C[CH]OO(1526)',
    structure = SMILES('[CH2]C=CC=COO'),
    E0 = (91.6536,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.899917,0.0557286,-1.7294e-05,-2.40356e-08,1.51562e-11,11146.3,26.3877], Tmin=(100,'K'), Tmax=(954.006,'K')), NASAPolynomial(coeffs=[16.991,0.0183508,-5.83461e-06,1.0174e-09,-7.27006e-14,6706.82,-57.6612], Tmin=(954.006,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(91.6536,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C=CC=[C]COO(1527)',
    structure = SMILES('C=CC=[C]COO'),
    E0 = (214.107,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.961748,0.0663851,-6.19497e-05,3.08678e-08,-6.30013e-12,25860.8,25.6989], Tmin=(100,'K'), Tmax=(1164.68,'K')), NASAPolynomial(coeffs=[12.266,0.0275615,-1.19484e-05,2.24691e-09,-1.56602e-13,23227.7,-30.5608], Tmin=(1164.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(214.107,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = 'C=C[C]=CCOO(1528)',
    structure = SMILES('C=C[C]=CCOO'),
    E0 = (175.26,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.888053,'amu*angstrom^2'), symmetry=1, barrier=(20.4181,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.887069,'amu*angstrom^2'), symmetry=1, barrier=(20.3955,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.47831,'amu*angstrom^2'), symmetry=1, barrier=(56.9812,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.12501,'amu*angstrom^2'), symmetry=1, barrier=(25.8662,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.863667,0.0689364,-6.83298e-05,3.71636e-08,-8.27514e-12,21192,25.1756], Tmin=(100,'K'), Tmax=(1076.53,'K')), NASAPolynomial(coeffs=[11.7776,0.0283842,-1.18263e-05,2.17281e-09,-1.4938e-13,18842.1,-28.283], Tmin=(1076.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.26,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C)"""),
)

species(
    label = 'C=[C]C=CCOO(1529)',
    structure = SMILES('C=C=C[CH]COO'),
    E0 = (152.651,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,540,610,2055,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.48424,'amu*angstrom^2'), symmetry=1, barrier=(34.1257,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.48397,'amu*angstrom^2'), symmetry=1, barrier=(34.1195,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.48438,'amu*angstrom^2'), symmetry=1, barrier=(34.1287,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.48424,'amu*angstrom^2'), symmetry=1, barrier=(34.1257,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.757171,0.0721266,-6.86944e-05,3.43735e-08,-7.04756e-12,18475.8,23.2457], Tmin=(100,'K'), Tmax=(1156.69,'K')), NASAPolynomial(coeffs=[13.0408,0.0296478,-1.36075e-05,2.62365e-09,-1.85305e-13,15634.1,-37.8038], Tmin=(1156.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(152.651,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]=CC=CCOO(1530)',
    structure = SMILES('[CH]=CC=CCOO'),
    E0 = (223.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.904379,'amu*angstrom^2'), symmetry=1, barrier=(20.7934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.904711,'amu*angstrom^2'), symmetry=1, barrier=(20.8011,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.904858,'amu*angstrom^2'), symmetry=1, barrier=(20.8045,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.904853,'amu*angstrom^2'), symmetry=1, barrier=(20.8044,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.726593,0.067598,-6.17808e-05,2.91805e-08,-5.52996e-12,26985.6,26.4717], Tmin=(100,'K'), Tmax=(1266.37,'K')), NASAPolynomial(coeffs=[14.6304,0.0236808,-9.76104e-06,1.79517e-09,-1.23669e-13,23464.1,-43.8895], Tmin=(1266.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(223.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C=CC1[CH]COO1(1406)',
    structure = SMILES('C=CC1[CH]COO1'),
    E0 = (143.237,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.6802,0.0328582,4.92418e-05,-9.68077e-08,4.32942e-11,17328,24.4193], Tmin=(100,'K'), Tmax=(901.439,'K')), NASAPolynomial(coeffs=[16.5105,0.0152161,-1.5489e-06,2.85594e-11,-4.84846e-16,12697.3,-56.4441], Tmin=(901.439,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.237,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(12dioxolane) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1C=CCOOC1(1537)',
    structure = SMILES('[CH]1C=CCOOC1'),
    E0 = (72.8414,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69602,-0.00351443,0.000222114,-3.23507e-07,1.35012e-10,8894.47,20.0324], Tmin=(100,'K'), Tmax=(909.652,'K')), NASAPolynomial(coeffs=[37.7803,-0.0210707,1.83652e-05,-3.6424e-09,2.33747e-13,-3508.83,-182.728], Tmin=(909.652,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(72.8414,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(C=CCJCO)"""),
)

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=C=CC=C(1232)',
    structure = SMILES('C=C=CC=C'),
    E0 = (234.5,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,540,610,2055,180],'cm^-1')),
        HinderedRotor(inertia=(1.27013,'amu*angstrom^2'), symmetry=1, barrier=(29.2028,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06131,0.0323124,7.18216e-06,-3.50282e-08,1.65081e-11,28283,15.8131], Tmin=(100,'K'), Tmax=(957.431,'K')), NASAPolynomial(coeffs=[12.3474,0.0146244,-4.72098e-06,8.44162e-10,-6.13759e-14,25154.4,-39.4163], Tmin=(957.431,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(234.5,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

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 = (167.33,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (554.436,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (458.412,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (577.903,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (615.634,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (543.254,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (520.645,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (587.158,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (291.984,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (250.683,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (250.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (144.727,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (287.68,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (273.873,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (208.3,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (272.204,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (374.882,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (216.991,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (207.197,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (306.927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (373.47,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['O2(2)(2)', 'C5H7(211)(210)'],
    products = ['S(213)(212)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(365930,'m^3/(mol*s)'), n=0.489115, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: R_Recombination
Ea raised from -0.5 to -0.5 kJ/mol.
Ea raised from -0.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['CH2CHCHCH(1116)', '[CH2]O[O](1192)'],
    products = ['S(213)(212)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.41031e+09,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C_pri_rad] for rate rule [Cd_pri_rad;C_rad/H2/O]
Euclidian distance = 1.41421356237
family: R_Recombination"""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(3)(3)', 'C=CC=C[CH]O[O](1531)'],
    products = ['S(213)(212)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['H(3)(3)', 'C=CC=[C]CO[O](1532)'],
    products = ['S(213)(212)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C2H3(28)(29)', '[CH]=CCO[O](1533)'],
    products = ['S(213)(212)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 89 used for Cd_pri_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(3)(3)', 'C=C[C]=CCO[O](1534)'],
    products = ['S(213)(212)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['H(3)(3)', 'C=[C]C=CCO[O](1535)'],
    products = ['S(213)(212)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['H(3)(3)', '[CH]=CC=CCO[O](1536)'],
    products = ['S(213)(212)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['S(213)(212)'],
    products = ['CC=CC=CO[O](1538)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(6.8582e+08,'s^-1'), n=1.23767, Ea=(163.714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_pentadiene;CH_end;unsaturated_end] for rate rule [1_3_pentadiene;CH_end;CdH2_2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction20',
    reactants = ['S(213)(212)'],
    products = ['[O]OCC1C=CC1(1539)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction2',
    reactants = ['S(213)(212)'],
    products = ['C=C[CH]C1COO1(1524)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.724e+10,'s^-1','*|/',3), n=0.478, Ea=(122.043,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra;radadd_intra_O] for rate rule [R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_O]
Euclidian distance = 3.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['S(213)(212)'],
    products = ['[CH2]C1C=CCOO1(1525)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(17945.7,'s^-1'), n=1.45333, Ea=(16.4571,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SSSR;doublebond_intra_2H_pri;radadd_intra] for rate rule [R7_SSSM_D;doublebond_intra_2H_pri;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['S(213)(212)'],
    products = ['C=CC=C[CH]OO(1526)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.32e+07,'s^-1'), n=1.69, Ea=(159.41,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_O;O_rad_out;Cs_H_out_H/Cd] for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/(Cd-Cd-Cd)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['S(213)(212)'],
    products = ['C=CC=[C]COO(1527)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(274,'s^-1'), n=3.09, Ea=(145.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 337 used for R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC
Exact match found for rate rule [R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=C[C]=CCOO(1528)'],
    products = ['S(213)(212)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_single;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_singleDe_Cd;O_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C=[C]C=CCOO(1529)'],
    products = ['S(213)(212)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.62236e+06,'s^-1'), n=1.59783, Ea=(119.552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_Cd;XH_out] + [R6H_SMSSR;Y_rad_out;XH_out] for rate rule [R6H_SMSSR;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=CC=CCOO(1530)'],
    products = ['S(213)(212)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.86943e+06,'s^-1'), n=1.85754, Ea=(151.521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;XH_out] for rate rule [R7H;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['S(213)(212)'],
    products = ['C=CC1[CH]COO1(1406)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.81589e+09,'s^-1'), n=0.403324, Ea=(88.7211,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5_linear;doublebond_intra_pri_HCd;radadd_intra] + [R5_SS_D;doublebond_intra_pri;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['S(213)(212)'],
    products = ['[CH]1C=CCOOC1(1537)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.76476e+07,'s^-1'), n=0.815689, Ea=(78.927,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_linear;doublebond_intra_pri_2H;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['S(213)(212)'],
    products = ['HO2(8)(9)', 'C=C=CC=C(1232)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.63e+09,'s^-1'), n=1.11, Ea=(178.657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 15 used for R2OO_0H_2H
Exact match found for rate rule [R2OO_0H_2H]
Euclidian distance = 0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction21',
    reactants = ['O(4)(4)', 'C5H7O(216)(215)'],
    products = ['S(213)(212)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -2.9 to 0 kJ/mol."""),
)

network(
    label = '40',
    isomers = [
        'S(213)(212)',
    ],
    reactants = [
        ('O2(2)(2)', 'C5H7(211)(210)'),
        ('O(4)(4)', 'C5H7O(216)(215)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '40',
    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,
)


1f3cd242c99c6cf200b325e4c60dd33346c98ec5
<mask token>

species(label='S(213)(212)', structure=SMILES('C=CC=CCO[O]'), E0=(128.27,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([492.5, 1135, 1000, 
    2950, 3100, 1380, 975, 1025, 1650, 2995, 3010, 3025, 975, 987.5, 1000, 
    1300, 1337.5, 1375, 400, 450, 500, 1630, 1655, 1680, 2750, 2850, 1437.5,
    1250, 1305, 750, 350, 180, 180], 'cm^-1')), HinderedRotor(inertia=(
    0.617223, 'amu*angstrom^2'), symmetry=1, barrier=(14.1912, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.616803, 'amu*angstrom^2'
    ), symmetry=1, barrier=(14.1815, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.616486, 'amu*angstrom^2'), symmetry=1, barrier
    =(14.1742, 'kJ/mol'), semiclassical=False)], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(99.1079, 'amu'), collisionModel=
    TransportData(shapeIndex=2, epsilon=(3857.61, 'J/mol'), sigma=(6.30207,
    'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'
    ), rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with Tc=602.55 K, Pc=34.97 bar (from Joback method)'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [1.03674, 0.0608182, -5.10545e-05, 2.27959e-08, -4.14589e-12, 15537.5, 
    25.7137], Tmin=(100, 'K'), Tmax=(1305.45, 'K')), NASAPolynomial(coeffs=
    [12.7278, 0.0249956, -9.89297e-06, 1.77541e-09, -1.20324e-13, 12485.1, 
    -33.805], Tmin=(1305.45, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(128.27, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(320.107, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ)'
    ))
species(label='O2(2)(2)', structure=SMILES('[O][O]'), E0=(-8.62178,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1483.7], 'cm^-1'))],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(31.9988, 'amu'),
    collisionModel=TransportData(shapeIndex=1, epsilon=(887.157, 'J/mol'),
    sigma=(3.467, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0.0, comment='PrimaryTransportLibrary'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    3.53764, -0.00122828, 5.36759e-06, -4.93128e-09, 1.45955e-12, -1037.99,
    4.6718], Tmin=(100, 'K'), Tmax=(1087.71, 'K')), NASAPolynomial(coeffs=[
    3.16427, 0.00169454, -8.00335e-07, 1.5903e-10, -1.14891e-14, -1048.45, 
    6.08303], Tmin=(1087.71, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-8.62178, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'),
    CpInf=(37.4151, 'J/(mol*K)'), label='O2', comment=
    'Thermo library: BurkeH2O2'))
species(label='C5H7(211)(210)', structure=SMILES('[CH2]C=CC=C'), E0=(
    175.951, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3000, 3100,
    440, 815, 1455, 1000, 2995, 3010, 3025, 975, 987.5, 1000, 1300, 1337.5,
    1375, 400, 450, 500, 1630, 1655, 1680, 2950, 3100, 1380, 975, 1025, 
    1650, 180], 'cm^-1')), HinderedRotor(inertia=(1.52628, 'amu*angstrom^2'
    ), symmetry=1, barrier=(35.0921, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.5297, 'amu*angstrom^2'), symmetry=1, barrier=(
    35.1709, 'kJ/mol'), semiclassical=False)], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(67.1091, 'amu'), collisionModel=
    TransportData(shapeIndex=2, epsilon=(3140.68, 'J/mol'), sigma=(5.4037,
    'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'
    ), rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with Tc=490.57 K, Pc=45.16 bar (from Joback method)'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [2.2987, 0.0238036, 3.93739e-05, -6.93177e-08, 2.88419e-11, 21235.8, 
    16.7723], Tmin=(100, 'K'), Tmax=(942.053, 'K')), NASAPolynomial(coeffs=
    [11.9106, 0.0173605, -5.0926e-06, 8.77895e-10, -6.40305e-14, 17899.7, -
    37.1203], Tmin=(942.053, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(175.951, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(274.378, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ)'
    ))
species(label='O(4)(4)', structure=SMILES('[O]'), E0=(243.005, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(15.9994, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(665.16, 'J/mol'),
    sigma=(2.75, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0.0, comment='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    2.5, 9.24385e-15, -1.3678e-17, 6.66185e-21, -1.00107e-24, 29226.7, 
    5.11107], Tmin=(100, 'K'), Tmax=(3459.6, 'K')), NASAPolynomial(coeffs=[
    2.5, 9.20456e-12, -3.58608e-15, 6.15199e-19, -3.92042e-23, 29226.7, 
    5.11107], Tmin=(3459.6, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax
    =(5000, 'K'), E0=(243.005, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'), CpInf
    =(20.7862, 'J/(mol*K)'), label='O', comment='Thermo library: BurkeH2O2'))
species(label='C5H7O(216)(215)', structure=SMILES('C=CC=CC[O]'), E0=(
    130.465, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2850,
    1437.5, 1250, 1305, 750, 350, 2995, 3010, 3025, 975, 987.5, 1000, 1300,
    1337.5, 1375, 400, 450, 500, 1630, 1655, 1680, 2950, 3100, 1380, 975, 
    1025, 1650, 324.17, 324.798, 326.428], 'cm^-1')), HinderedRotor(inertia
    =(0.0834456, 'amu*angstrom^2'), symmetry=1, barrier=(6.17438, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.147528, 'amu*angstrom^2'
    ), symmetry=1, barrier=(11.0638, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=2, opticalIsomers=1, molecularWeight=(83.1085, 'amu'),
    collisionModel=TransportData(shapeIndex=2, epsilon=(3714.19, 'J/mol'),
    sigma=(6.10713, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(
    0, 'angstroms^3'), rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with Tc=580.15 K, Pc=37 bar (from Joback method)'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [1.80098, 0.0446979, -2.65813e-05, 7.81281e-09, -9.36109e-13, 15773.2, 
    22.3196], Tmin=(100, 'K'), Tmax=(1862.48, 'K')), NASAPolynomial(coeffs=
    [11.7735, 0.0232802, -9.33191e-06, 1.63842e-09, -1.07321e-13, 12058.5, 
    -31.9938], Tmin=(1862.48, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(130.465, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(299.321, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CCOJ)'
    ))
species(label='CH2CHCHCH(1116)', structure=SMILES('[CH]=CC=C'), E0=(346.45,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3100, 1380, 
    975, 1025, 1650, 2995, 3025, 975, 1000, 1300, 1375, 400, 500, 1630, 
    1680, 3120, 650, 792.5, 1650], 'cm^-1')), HinderedRotor(inertia=(
    1.31937, 'amu*angstrom^2'), symmetry=1, barrier=(30.3349, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=2, opticalIsomers=1,
    molecularWeight=(53.0825, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.64255, 0.0163337, 
    3.86225e-05, -6.71377e-08, 2.83603e-11, 41729.6, 13.282], Tmin=(100,
    'K'), Tmax=(937.724, 'K')), NASAPolynomial(coeffs=[12.9705, 0.00669127,
    -1.0007e-06, 1.67602e-10, -1.71436e-14, 38279.7, -43.9476], Tmin=(
    937.724, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(346.45, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(203.705,
    'J/(mol*K)'), label='CH2CHCHCH', comment='Thermo library: DFT_QCI_thermo'))
species(label='[CH2]O[O](1192)', structure=SMILES('[CH2]O[O]'), E0=(206.89,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3000, 3100, 440, 815,
    1455, 1000, 291.4, 3698.41], 'cm^-1')), HinderedRotor(inertia=(0.374161,
    'amu*angstrom^2'), symmetry=1, barrier=(22.5475, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(46.0254, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.92062, 0.01896, -
    2.08418e-05, 1.10972e-08, -2.15336e-12, 24926, 11.4734], Tmin=(100, 'K'
    ), Tmax=(1506.17, 'K')), NASAPolynomial(coeffs=[8.03876, 0.00135559, 
    6.86049e-07, -2.00083e-10, 1.53436e-14, 23839.3, -13.8042], Tmin=(
    1506.17, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(206.89, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(149.66,
    'J/(mol*K)'), comment=
    'Thermo library: FFCM1(-) + radical(ROOJ) + radical(CsJOOH)'))
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='C=CC=C[CH]O[O](1531)', structure=SMILES('[CH2]C=CC=CO[O]'),
    E0=(243.658, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([492.5, 
    1135, 1000, 2995, 3005, 3015, 3025, 975, 983.333, 991.667, 1000, 1300, 
    1325, 1350, 1375, 400, 433.333, 466.667, 500, 1630, 1646.67, 1663.33, 
    1680, 3000, 3100, 440, 815, 1455, 1000, 180], 'cm^-1')), HinderedRotor(
    inertia=(0.920477, 'amu*angstrom^2'), symmetry=1, barrier=(21.1636,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.92045,
    'amu*angstrom^2'), symmetry=1, barrier=(21.163, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.920435, 'amu*angstrom^2'
    ), symmetry=1, barrier=(21.1626, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(98.0999, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.19261, 0.0517996, -2.08373e-05, -1.61991e-08, 1.20077e-11, 29415.5, 
    26.0962], Tmin=(100, 'K'), Tmax=(937.741, 'K')), NASAPolynomial(coeffs=
    [15.1311, 0.0171574, -5.11526e-06, 8.4127e-10, -5.79576e-14, 25710.4, -
    46.0702], Tmin=(937.741, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(243.658, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(295.164, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CC=CCJ) + radical(ROOJ)'
    ))
species(label='C=CC=[C]CO[O](1532)', structure=SMILES('C=CC=[C]CO[O]'), E0=
    (366.111, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([492.5, 
    1135, 1000, 1685, 370, 2950, 3100, 1380, 975, 1025, 1650, 2995, 3025, 
    975, 1000, 1300, 1375, 400, 500, 1630, 1680, 2750, 2850, 1437.5, 1250, 
    1305, 750, 350, 180, 180], 'cm^-1')), HinderedRotor(inertia=(0.565242,
    'amu*angstrom^2'), symmetry=1, barrier=(12.996, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.565182, 'amu*angstrom^2'
    ), symmetry=1, barrier=(12.9947, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.565231, 'amu*angstrom^2'), symmetry=1, barrier
    =(12.9958, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(98.0999, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.23899, 0.0625742, 
    -6.56735e-05, 3.87466e-08, -9.43871e-12, 44130.9, 25.4679], Tmin=(100,
    'K'), Tmax=(984.28, 'K')), NASAPolynomial(coeffs=[9.95598, 0.0271491, -
    1.16866e-05, 2.18018e-09, -1.5102e-13, 42414.9, -16.4484], Tmin=(984.28,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    366.111, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(295.164,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_S)'
    ))
species(label='C2H3(28)(29)', structure=SMILES('[CH]=C'), E0=(286.361,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3100, 1380, 
    975, 1025, 1650, 677.08, 1086.68, 3788.01], 'cm^-1'))],
    spinMultiplicity=2, opticalIsomers=1, molecularWeight=(27.0452, 'amu'),
    collisionModel=TransportData(shapeIndex=2, epsilon=(1737.73, 'J/mol'),
    sigma=(4.1, '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=[
    3.36378, 0.000265766, 2.79621e-05, -3.72987e-08, 1.5159e-11, 34475, 
    7.9151], Tmin=(200, 'K'), Tmax=(1000, 'K')), NASAPolynomial(coeffs=[
    4.15027, 0.00754021, -2.62998e-06, 4.15974e-10, -2.45408e-14, 33856.6, 
    1.72812], Tmin=(1000, 'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'), Tmax=(
    6000, 'K'), E0=(286.361, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(
    108.088, 'J/(mol*K)'), label='C2H3', comment='Thermo library: FFCM1(-)'))
species(label='[CH]=CCO[O](1533)', structure=SMILES('[CH]=CCO[O]'), E0=(
    329.273, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([492.5, 1135,
    1000, 3120, 650, 792.5, 1650, 3010, 987.5, 1337.5, 450, 1655, 2750, 
    2850, 1437.5, 1250, 1305, 750, 350], 'cm^-1')), HinderedRotor(inertia=(
    0.376082, 'amu*angstrom^2'), symmetry=1, barrier=(8.64688, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.375142, 'amu*angstrom^2'
    ), symmetry=1, barrier=(8.62525, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(72.0627, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.96454, 0.051907, -9.03038e-05, 8.42132e-08, -2.96208e-11, 39668.9, 
    18.753], Tmin=(100, 'K'), Tmax=(878.283, 'K')), NASAPolynomial(coeffs=[
    5.14603, 0.0210529, -9.65995e-06, 1.78529e-09, -1.1937e-13, 39741.2, 
    7.41019], Tmin=(878.283, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(329.273, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(245.277, 'J/(mol*K)'), comment=
    'Thermo library: DFT_QCI_thermo + radical(Cds_P) + radical(ROOJ)'))
species(label='C=C[C]=CCO[O](1534)', structure=SMILES('C=C[C]=CCO[O]'), E0=
    (327.265, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([492.5, 
    1135, 1000, 1685, 370, 2950, 3100, 1380, 975, 1025, 1650, 2995, 3025, 
    975, 1000, 1300, 1375, 400, 500, 1630, 1680, 2750, 2850, 1437.5, 1250, 
    1305, 750, 350, 180, 180], 'cm^-1')), HinderedRotor(inertia=(0.63327,
    'amu*angstrom^2'), symmetry=1, barrier=(14.5601, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.635222, 'amu*angstrom^2'
    ), symmetry=1, barrier=(14.605, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(3.05553, 'amu*angstrom^2'), symmetry=1, barrier=
    (70.2527, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(98.0999, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.09079, 0.0657543, 
    -7.43895e-05, 4.81961e-08, -1.27883e-11, 39464.1, 25.1212], Tmin=(100,
    'K'), Tmax=(912.607, 'K')), NASAPolynomial(coeffs=[9.86408, 0.0272976, 
    -1.11755e-05, 2.01412e-09, -1.36166e-13, 37862.9, -16.4019], Tmin=(
    912.607, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(327.265, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(295.164,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(C=CJC=C)'
    ))
species(label='C=[C]C=CCO[O](1535)', structure=SMILES('C=C=C[CH]CO[O]'), E0
    =(304.656, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([492.5, 
    1135, 1000, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 540, 610, 2055, 
    3025, 407.5, 1350, 352.5, 3010, 987.5, 1337.5, 450, 1655, 2950, 3100, 
    1380, 975, 1025, 1650, 180, 180], 'cm^-1')), HinderedRotor(inertia=(
    1.27999, 'amu*angstrom^2'), symmetry=1, barrier=(29.4294, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.27909, 'amu*angstrom^2'),
    symmetry=1, barrier=(29.4088, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.28077, 'amu*angstrom^2'), symmetry=1, barrier=
    (29.4473, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(98.0999, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.02058, 0.0684562, 
    -7.28152e-05, 4.26602e-08, -1.03243e-11, 36746.5, 23.0659], Tmin=(100,
    'K'), Tmax=(988.088, 'K')), NASAPolynomial(coeffs=[10.6895, 0.0293143, 
    -1.33949e-05, 2.56923e-09, -1.80786e-13, 34835.7, -23.4654], Tmin=(
    988.088, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(304.656, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(295.164,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(ROOJ) + radical(C=CCJCO)'
    ))
species(label='[CH]=CC=CCO[O](1536)', structure=SMILES('[CH]=CC=CCO[O]'),
    E0=(375.366, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([492.5, 
    1135, 1000, 3120, 650, 792.5, 1650, 2995, 3010, 3025, 975, 987.5, 1000,
    1300, 1337.5, 1375, 400, 450, 500, 1630, 1655, 1680, 2750, 2850, 1437.5,
    1250, 1305, 750, 350, 180], 'cm^-1')), HinderedRotor(inertia=(0.663528,
    'amu*angstrom^2'), symmetry=1, barrier=(15.2558, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.659804, 'amu*angstrom^2'
    ), symmetry=1, barrier=(15.1702, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.661674, 'amu*angstrom^2'), symmetry=1, barrier
    =(15.2132, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(98.0999, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.10283, 0.0626934, 
    -6.20181e-05, 3.29906e-08, -7.11315e-12, 45251.3, 25.8806], Tmin=(100,
    'K'), Tmax=(1115.62, 'K')), NASAPolynomial(coeffs=[11.9293, 0.0238755, 
    -9.82536e-06, 1.80133e-09, -1.23872e-13, 42835.7, -27.5351], Tmin=(
    1115.62, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(375.366, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(295.164,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_P)'
    ))
species(label='CC=CC=CO[O](1538)', structure=SMILES('CC=CC=CO[O]'), E0=(
    125.603, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.874733, 0.0611591, -
    4.57529e-05, 1.20204e-08, 9.60297e-13, 15225.7, 25.6786], Tmin=(100,
    'K'), Tmax=(997.294, 'K')), NASAPolynomial(coeffs=[14.6238, 0.0208407, 
    -7.41222e-06, 1.29824e-09, -8.89165e-14, 11746, -44.3121], Tmin=(
    997.294, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(125.603, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(320.107,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(ROOJ)'
    ))
species(label='[O]OCC1C=CC1(1539)', structure=SMILES('[O]OCC1C=CC1'), E0=(
    176.398, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.53193, 0.0427249, 
    3.58357e-06, -3.37202e-08, 1.54727e-11, 21314.8, 23.6895], Tmin=(100,
    'K'), Tmax=(998.084, 'K')), NASAPolynomial(coeffs=[12.7082, 0.0246393, 
    -9.3706e-06, 1.74028e-09, -1.24316e-13, 17753.7, -36.8714], Tmin=(
    998.084, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(176.398, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(324.264,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(ROOJ)'
    ))
species(label='C=C[CH]C1COO1(1524)', structure=SMILES('C=C[CH]C1COO1'), E0=
    (145.004, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.842938, 0.0595075, -
    4.13043e-05, 1.41005e-08, -1.92428e-12, 17562, 20.5023], Tmin=(100, 'K'
    ), Tmax=(1715.74, 'K')), NASAPolynomial(coeffs=[16.5798, 0.0228201, -
    9.23081e-06, 1.63835e-09, -1.08473e-13, 12161.8, -63.9151], Tmin=(
    1715.74, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(145.004, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(324.264,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(12dioxetane) + radical(C=CCJCO)'
    ))
species(label='[CH2]C1C=CCOO1(1525)', structure=SMILES('[CH2]C1C=CCOO1'),
    E0=(140.105, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.75802, 0.0275931, 
    6.32729e-05, -1.05532e-07, 4.29799e-11, 16951.1, 21.5719], Tmin=(100,
    'K'), Tmax=(960.856, 'K')), NASAPolynomial(coeffs=[17.306, 0.0172537, -
    5.48889e-06, 1.08427e-09, -8.69894e-14, 11452.7, -65.8816], Tmin=(
    960.856, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(140.105, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(328.422,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(36dihydro12dioxin) + radical(CJCOOH)'
    ))
species(label='C=CC=C[CH]OO(1526)', structure=SMILES('[CH2]C=CC=COO'), E0=(
    91.6536, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.899917, 0.0557286, -
    1.7294e-05, -2.40356e-08, 1.51562e-11, 11146.3, 26.3877], Tmin=(100,
    'K'), Tmax=(954.006, 'K')), NASAPolynomial(coeffs=[16.991, 0.0183508, -
    5.83461e-06, 1.0174e-09, -7.27006e-14, 6706.82, -57.6612], Tmin=(
    954.006, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(91.6536, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(315.95,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CC=CCJ)'
    ))
species(label='C=CC=[C]COO(1527)', structure=SMILES('C=CC=[C]COO'), E0=(
    214.107, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.961748, 0.0663851, -
    6.19497e-05, 3.08678e-08, -6.30013e-12, 25860.8, 25.6989], Tmin=(100,
    'K'), Tmax=(1164.68, 'K')), NASAPolynomial(coeffs=[12.266, 0.0275615, -
    1.19484e-05, 2.24691e-09, -1.56602e-13, 23227.7, -30.5608], Tmin=(
    1164.68, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(214.107, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(315.95,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_S)'
    ))
species(label='C=C[C]=CCOO(1528)', structure=SMILES('C=C[C]=CCOO'), E0=(
    175.26, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3615, 1310, 
    387.5, 850, 1000, 1685, 370, 2950, 3100, 1380, 975, 1025, 1650, 2995, 
    3025, 975, 1000, 1300, 1375, 400, 500, 1630, 1680, 2750, 2850, 1437.5, 
    1250, 1305, 750, 350, 180, 180], 'cm^-1')), HinderedRotor(inertia=(
    0.888053, 'amu*angstrom^2'), symmetry=1, barrier=(20.4181, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.887069, 'amu*angstrom^2'
    ), symmetry=1, barrier=(20.3955, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(2.47831, 'amu*angstrom^2'), symmetry=1, barrier=
    (56.9812, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    1.12501, 'amu*angstrom^2'), symmetry=1, barrier=(25.8662, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=2, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.863667, 0.0689364, -
    6.83298e-05, 3.71636e-08, -8.27514e-12, 21192, 25.1756], Tmin=(100, 'K'
    ), Tmax=(1076.53, 'K')), NASAPolynomial(coeffs=[11.7776, 0.0283842, -
    1.18263e-05, 2.17281e-09, -1.4938e-13, 18842.1, -28.283], Tmin=(1076.53,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(175.26,
    'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(315.95, 'J/(mol*K)'),
    comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C)'
    ))
species(label='C=[C]C=CCOO(1529)', structure=SMILES('C=C=C[CH]COO'), E0=(
    152.651, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2850,
    1437.5, 1250, 1305, 750, 350, 540, 610, 2055, 3025, 407.5, 1350, 352.5,
    3010, 987.5, 1337.5, 450, 1655, 2950, 3100, 1380, 975, 1025, 1650, 3615,
    1310, 387.5, 850, 1000, 180, 180], 'cm^-1')), HinderedRotor(inertia=(
    1.48424, 'amu*angstrom^2'), symmetry=1, barrier=(34.1257, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.48397, 'amu*angstrom^2'),
    symmetry=1, barrier=(34.1195, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.48438, 'amu*angstrom^2'), symmetry=1, barrier=
    (34.1287, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    1.48424, 'amu*angstrom^2'), symmetry=1, barrier=(34.1257, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=2, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.757171, 0.0721266, -
    6.86944e-05, 3.43735e-08, -7.04756e-12, 18475.8, 23.2457], Tmin=(100,
    'K'), Tmax=(1156.69, 'K')), NASAPolynomial(coeffs=[13.0408, 0.0296478, 
    -1.36075e-05, 2.62365e-09, -1.85305e-13, 15634.1, -37.8038], Tmin=(
    1156.69, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(152.651, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(315.95,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CCJCO)'
    ))
species(label='[CH]=CC=CCOO(1530)', structure=SMILES('[CH]=CC=CCOO'), E0=(
    223.361, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3615, 1310,
    387.5, 850, 1000, 3120, 650, 792.5, 1650, 2995, 3010, 3025, 975, 987.5,
    1000, 1300, 1337.5, 1375, 400, 450, 500, 1630, 1655, 1680, 2750, 2850, 
    1437.5, 1250, 1305, 750, 350, 180], 'cm^-1')), HinderedRotor(inertia=(
    0.904379, 'amu*angstrom^2'), symmetry=1, barrier=(20.7934, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.904711, 'amu*angstrom^2'
    ), symmetry=1, barrier=(20.8011, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.904858, 'amu*angstrom^2'), symmetry=1, barrier
    =(20.8045, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.904853, 'amu*angstrom^2'), symmetry=1, barrier=(20.8044, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=2, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.726593, 0.067598, -
    6.17808e-05, 2.91805e-08, -5.52996e-12, 26985.6, 26.4717], Tmin=(100,
    'K'), Tmax=(1266.37, 'K')), NASAPolynomial(coeffs=[14.6304, 0.0236808, 
    -9.76104e-06, 1.79517e-09, -1.23669e-13, 23464.1, -43.8895], Tmin=(
    1266.37, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(223.361, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(315.95,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P)'
    ))
species(label='C=CC1[CH]COO1(1406)', structure=SMILES('C=CC1[CH]COO1'), E0=
    (143.237, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.6802, 0.0328582, 
    4.92418e-05, -9.68077e-08, 4.32942e-11, 17328, 24.4193], Tmin=(100, 'K'
    ), Tmax=(901.439, 'K')), NASAPolynomial(coeffs=[16.5105, 0.0152161, -
    1.5489e-06, 2.85594e-11, -4.84846e-16, 12697.3, -56.4441], Tmin=(
    901.439, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(143.237, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(328.422,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(12dioxolane) + radical(CCJCOOH)'
    ))
species(label='[CH]1C=CCOOC1(1537)', structure=SMILES('[CH]1C=CCOOC1'), E0=
    (72.8414, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(99.1079, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.69602, -0.00351443, 
    0.000222114, -3.23507e-07, 1.35012e-10, 8894.47, 20.0324], Tmin=(100,
    'K'), Tmax=(909.652, 'K')), NASAPolynomial(coeffs=[37.7803, -0.0210707,
    1.83652e-05, -3.6424e-09, 2.33747e-13, -3508.83, -182.728], Tmin=(
    909.652, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(72.8414, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(332.579,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(C=CCJCO)'
    ))
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=C=CC=C(1232)', structure=SMILES('C=C=CC=C'), E0=(234.5,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3000, 3050, 
    3100, 1330, 1430, 900, 1050, 1000, 1050, 1600, 1700, 2995, 3025, 975, 
    1000, 1300, 1375, 400, 500, 1630, 1680, 540, 610, 2055, 180], 'cm^-1')),
    HinderedRotor(inertia=(1.27013, 'amu*angstrom^2'), symmetry=1, barrier=
    (29.2028, 'kJ/mol'), semiclassical=False)], spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(66.1011, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.06131, 0.0323124, 
    7.18216e-06, -3.50282e-08, 1.65081e-11, 28283, 15.8131], Tmin=(100, 'K'
    ), Tmax=(957.431, 'K')), NASAPolynomial(coeffs=[12.3474, 0.0146244, -
    4.72098e-06, 8.44162e-10, -6.13759e-14, 25154.4, -39.4163], Tmin=(
    957.431, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(234.5, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(253.591,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)'
    ))
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=(167.33, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS2', E0=(554.436, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS3', E0=(458.412, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS4', E0=(577.903, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS5', E0=(615.634, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS6', E0=(543.254, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS7', E0=(520.645, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS8', E0=(587.158, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS9', E0=(291.984, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS10', E0=(250.683, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS11', E0=(250.313, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS12', E0=(144.727, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS13', E0=(287.68, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS14', E0=(273.873, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS15', E0=(208.3, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS16', E0=(272.204, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS17', E0=(374.882, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS18', E0=(216.991, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS19', E0=(207.197, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS20', E0=(306.927, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS21', E0=(373.47, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
reaction(label='reaction1', reactants=['O2(2)(2)', 'C5H7(211)(210)'],
    products=['S(213)(212)'], transitionState='TS1', kinetics=Arrhenius(A=(
    365930, 'm^3/(mol*s)'), n=0.489115, Ea=(0, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: R_Recombination
Ea raised from -0.5 to -0.5 kJ/mol.
Ea raised from -0.5 to 0 kJ/mol."""
    ))
reaction(label='reaction9', reactants=['CH2CHCHCH(1116)', '[CH2]O[O](1192)'
    ], products=['S(213)(212)'], transitionState='TS2', kinetics=Arrhenius(
    A=(6410310000.0, 'm^3/(mol*s)'), n=-0.9855, Ea=(1.09644, 'kJ/mol'), T0=
    (1, 'K'), comment=
    """Estimated using template [Cd_rad;C_pri_rad] for rate rule [Cd_pri_rad;C_rad/H2/O]
Euclidian distance = 1.41421356237
family: R_Recombination"""
    ))
reaction(label='reaction10', reactants=['H(3)(3)', 'C=CC=C[CH]O[O](1531)'],
    products=['S(213)(212)'], transitionState='TS3', kinetics=Arrhenius(A=(
    15967100.0, 'm^3/(mol*s)'), n=0.0113737, Ea=(2.96199, 'kJ/mol'), T0=(1,
    'K'), comment=
    """Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""
    ))
reaction(label='reaction11', reactants=['H(3)(3)', 'C=CC=[C]CO[O](1532)'],
    products=['S(213)(212)'], transitionState='TS4', kinetics=Arrhenius(A=(
    10000000000000.0, '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='reaction12', reactants=['C2H3(28)(29)', '[CH]=CCO[O](1533)'
    ], products=['S(213)(212)'], transitionState='TS5', kinetics=Arrhenius(
    A=(72300000000000.0, 'cm^3/(mol*s)', '+|-', 12000000000000.0), n=0, Ea=
    (0, 'kJ/mol'), T0=(1, 'K'), Tmin=(298, 'K'), comment=
    """From training reaction 89 used for Cd_pri_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]
Euclidian distance = 0
family: R_Recombination"""
    ))
reaction(label='reaction13', reactants=['H(3)(3)', 'C=C[C]=CCO[O](1534)'],
    products=['S(213)(212)'], transitionState='TS6', kinetics=Arrhenius(A=(
    611700000000000.0, 'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""
    ))
reaction(label='reaction14', reactants=['H(3)(3)', 'C=[C]C=CCO[O](1535)'],
    products=['S(213)(212)'], transitionState='TS7', kinetics=Arrhenius(A=(
    611700000000000.0, 'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""
    ))
reaction(label='reaction15', reactants=['H(3)(3)', '[CH]=CC=CCO[O](1536)'],
    products=['S(213)(212)'], transitionState='TS8', kinetics=Arrhenius(A=(
    121000000000000.0, 'cm^3/(mol*s)', '+|-', 48200000000000.0), n=0, Ea=(0,
    'kJ/mol'), T0=(1, 'K'), Tmin=(298, 'K'), comment=
    """From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""
    ))
reaction(label='reaction18', reactants=['S(213)(212)'], products=[
    'CC=CC=CO[O](1538)'], transitionState='TS9', kinetics=Arrhenius(A=(
    685820000.0, 's^-1'), n=1.23767, Ea=(163.714, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [1_3_pentadiene;CH_end;unsaturated_end] for rate rule [1_3_pentadiene;CH_end;CdH2_2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""
    ))
reaction(label='reaction20', reactants=['S(213)(212)'], products=[
    '[O]OCC1C=CC1(1539)'], transitionState='TS10', kinetics=Arrhenius(A=(
    499998000000.0, 's^-1'), n=0.0559095, Ea=(122.413, 'kJ/mol'), T0=(1,
    'K'), comment=
    """Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""
    ))
reaction(label='reaction2', reactants=['S(213)(212)'], products=[
    'C=C[CH]C1COO1(1524)'], transitionState='TS11', kinetics=Arrhenius(A=(
    27240000000.0, 's^-1', '*|/', 3), n=0.478, Ea=(122.043, 'kJ/mol'), T0=(
    1, 'K'), Tmin=(600, 'K'), Tmax=(2000, 'K'), comment=
    """Estimated using template [R5_SS_D;doublebond_intra;radadd_intra_O] for rate rule [R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_O]
Euclidian distance = 3.0
family: Intra_R_Add_Exocyclic"""
    ))
reaction(label='reaction3', reactants=['S(213)(212)'], products=[
    '[CH2]C1C=CCOO1(1525)'], transitionState='TS12', kinetics=Arrhenius(A=(
    17945.7, 's^-1'), n=1.45333, Ea=(16.4571, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R7_SSSR;doublebond_intra_2H_pri;radadd_intra] for rate rule [R7_SSSM_D;doublebond_intra_2H_pri;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""
    ))
reaction(label='reaction4', reactants=['S(213)(212)'], products=[
    'C=CC=C[CH]OO(1526)'], transitionState='TS13', kinetics=Arrhenius(A=(
    33200000.0, 's^-1'), n=1.69, Ea=(159.41, 'kJ/mol'), T0=(1, 'K'), Tmin=(
    300, 'K'), Tmax=(1500, 'K'), comment=
    """Estimated using template [R3H_SS_O;O_rad_out;Cs_H_out_H/Cd] for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/(Cd-Cd-Cd)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction5', reactants=['S(213)(212)'], products=[
    'C=CC=[C]COO(1527)'], transitionState='TS14', kinetics=Arrhenius(A=(274,
    's^-1'), n=3.09, Ea=(145.603, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
    Tmax=(1500, 'K'), comment=
    """From training reaction 337 used for R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC
Exact match found for rate rule [R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""
    ))
reaction(label='reaction6', reactants=['C=C[C]=CCOO(1528)'], products=[
    'S(213)(212)'], transitionState='TS15', kinetics=Arrhenius(A=(136000,
    's^-1'), n=1.9199, Ea=(33.0402, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [R5H;Cd_rad_out_single;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_singleDe_Cd;O_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""
    ))
reaction(label='reaction7', reactants=['C=[C]C=CCOO(1529)'], products=[
    'S(213)(212)'], transitionState='TS16', kinetics=Arrhenius(A=(1622360.0,
    's^-1'), n=1.59783, Ea=(119.552, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using average of templates [RnH;Cd_rad_out_Cd;XH_out] + [R6H_SMSSR;Y_rad_out;XH_out] for rate rule [R6H_SMSSR;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""
    ))
reaction(label='reaction8', reactants=['[CH]=CC=CCOO(1530)'], products=[
    'S(213)(212)'], transitionState='TS17', kinetics=Arrhenius(A=(1869430.0,
    's^-1'), n=1.85754, Ea=(151.521, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [RnH;Cd_rad_out_singleH;XH_out] for rate rule [R7H;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""
    ))
reaction(label='reaction16', reactants=['S(213)(212)'], products=[
    'C=CC1[CH]COO1(1406)'], transitionState='TS18', kinetics=Arrhenius(A=(
    1815890000.0, 's^-1'), n=0.403324, Ea=(88.7211, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using average of templates [R5_linear;doublebond_intra_pri_HCd;radadd_intra] + [R5_SS_D;doublebond_intra_pri;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction17', reactants=['S(213)(212)'], products=[
    '[CH]1C=CCOOC1(1537)'], transitionState='TS19', kinetics=Arrhenius(A=(
    27647600.0, 's^-1'), n=0.815689, Ea=(78.927, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R7_linear;doublebond_intra_pri_2H;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction19', reactants=['S(213)(212)'], products=[
    'HO2(8)(9)', 'C=C=CC=C(1232)'], transitionState='TS20', kinetics=
    Arrhenius(A=(3630000000.0, 's^-1'), n=1.11, Ea=(178.657, 'kJ/mol'), T0=
    (1, 'K'), Tmin=(300, 'K'), Tmax=(1500, 'K'), comment=
    """From training reaction 15 used for R2OO_0H_2H
Exact match found for rate rule [R2OO_0H_2H]
Euclidian distance = 0
family: HO2_Elimination_from_PeroxyRadical"""
    ))
reaction(label='reaction21', reactants=['O(4)(4)', 'C5H7O(216)(215)'],
    products=['S(213)(212)'], transitionState='TS21', kinetics=Arrhenius(A=
    (54738.4, 'm^3/(mol*s)'), n=0.884925, Ea=(0, 'kJ/mol'), T0=(1, 'K'),
    Tmin=(303.03, 'K'), Tmax=(2000, 'K'), comment=
    """From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -2.9 to 0 kJ/mol."""
    ))
network(label='40', isomers=['S(213)(212)'], reactants=[('O2(2)(2)',
    'C5H7(211)(210)'), ('O(4)(4)', 'C5H7O(216)(215)')], bathGas={'Ne': 
    0.333333, 'N2': 0.333333, 'Ar(8)': 0.333333})
pressureDependence(label='40', 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)

species(
    label = 'S(213)(212)',
    structure = SMILES('C=CC=CCO[O]'),
    E0 = (128.27,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.617223,'amu*angstrom^2'), symmetry=1, barrier=(14.1912,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.616803,'amu*angstrom^2'), symmetry=1, barrier=(14.1815,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.616486,'amu*angstrom^2'), symmetry=1, barrier=(14.1742,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3857.61,'J/mol'), sigma=(6.30207,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=602.55 K, Pc=34.97 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03674,0.0608182,-5.10545e-05,2.27959e-08,-4.14589e-12,15537.5,25.7137], Tmin=(100,'K'), Tmax=(1305.45,'K')), NASAPolynomial(coeffs=[12.7278,0.0249956,-9.89297e-06,1.77541e-09,-1.20324e-13,12485.1,-33.805], Tmin=(1305.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(128.27,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ)"""),
)

species(
    label = 'O2(2)(2)',
    structure = SMILES('[O][O]'),
    E0 = (-8.62178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1483.7],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(887.157,'J/mol'), sigma=(3.467,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53764,-0.00122828,5.36759e-06,-4.93128e-09,1.45955e-12,-1037.99,4.6718], Tmin=(100,'K'), Tmax=(1087.71,'K')), NASAPolynomial(coeffs=[3.16427,0.00169454,-8.00335e-07,1.5903e-10,-1.14891e-14,-1048.45,6.08303], Tmin=(1087.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.62178,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C5H7(211)(210)',
    structure = SMILES('[CH2]C=CC=C'),
    E0 = (175.951,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(1.52628,'amu*angstrom^2'), symmetry=1, barrier=(35.0921,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.5297,'amu*angstrom^2'), symmetry=1, barrier=(35.1709,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3140.68,'J/mol'), sigma=(5.4037,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=490.57 K, Pc=45.16 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.2987,0.0238036,3.93739e-05,-6.93177e-08,2.88419e-11,21235.8,16.7723], Tmin=(100,'K'), Tmax=(942.053,'K')), NASAPolynomial(coeffs=[11.9106,0.0173605,-5.0926e-06,8.77895e-10,-6.40305e-14,17899.7,-37.1203], Tmin=(942.053,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.951,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ)"""),
)

species(
    label = 'O(4)(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C5H7O(216)(215)',
    structure = SMILES('C=CC=CC[O]'),
    E0 = (130.465,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,324.17,324.798,326.428],'cm^-1')),
        HinderedRotor(inertia=(0.0834456,'amu*angstrom^2'), symmetry=1, barrier=(6.17438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147528,'amu*angstrom^2'), symmetry=1, barrier=(11.0638,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3714.19,'J/mol'), sigma=(6.10713,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=580.15 K, Pc=37 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80098,0.0446979,-2.65813e-05,7.81281e-09,-9.36109e-13,15773.2,22.3196], Tmin=(100,'K'), Tmax=(1862.48,'K')), NASAPolynomial(coeffs=[11.7735,0.0232802,-9.33191e-06,1.63842e-09,-1.07321e-13,12058.5,-31.9938], Tmin=(1862.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.465,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CCOJ)"""),
)

species(
    label = 'CH2CHCHCH(1116)',
    structure = SMILES('[CH]=CC=C'),
    E0 = (346.45,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.31937,'amu*angstrom^2'), symmetry=1, barrier=(30.3349,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (53.0825,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.64255,0.0163337,3.86225e-05,-6.71377e-08,2.83603e-11,41729.6,13.282], Tmin=(100,'K'), Tmax=(937.724,'K')), NASAPolynomial(coeffs=[12.9705,0.00669127,-1.0007e-06,1.67602e-10,-1.71436e-14,38279.7,-43.9476], Tmin=(937.724,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.45,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""CH2CHCHCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]O[O](1192)',
    structure = SMILES('[CH2]O[O]'),
    E0 = (206.89,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,291.4,3698.41],'cm^-1')),
        HinderedRotor(inertia=(0.374161,'amu*angstrom^2'), symmetry=1, barrier=(22.5475,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.92062,0.01896,-2.08418e-05,1.10972e-08,-2.15336e-12,24926,11.4734], Tmin=(100,'K'), Tmax=(1506.17,'K')), NASAPolynomial(coeffs=[8.03876,0.00135559,6.86049e-07,-2.00083e-10,1.53436e-14,23839.3,-13.8042], Tmin=(1506.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(206.89,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(ROOJ) + radical(CsJOOH)"""),
)

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 = 'C=CC=C[CH]O[O](1531)',
    structure = SMILES('[CH2]C=CC=CO[O]'),
    E0 = (243.658,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.920477,'amu*angstrom^2'), symmetry=1, barrier=(21.1636,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.92045,'amu*angstrom^2'), symmetry=1, barrier=(21.163,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.920435,'amu*angstrom^2'), symmetry=1, barrier=(21.1626,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.19261,0.0517996,-2.08373e-05,-1.61991e-08,1.20077e-11,29415.5,26.0962], Tmin=(100,'K'), Tmax=(937.741,'K')), NASAPolynomial(coeffs=[15.1311,0.0171574,-5.11526e-06,8.4127e-10,-5.79576e-14,25710.4,-46.0702], Tmin=(937.741,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.658,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CC=CCJ) + radical(ROOJ)"""),
)

species(
    label = 'C=CC=[C]CO[O](1532)',
    structure = SMILES('C=CC=[C]CO[O]'),
    E0 = (366.111,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.565242,'amu*angstrom^2'), symmetry=1, barrier=(12.996,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.565182,'amu*angstrom^2'), symmetry=1, barrier=(12.9947,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.565231,'amu*angstrom^2'), symmetry=1, barrier=(12.9958,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.23899,0.0625742,-6.56735e-05,3.87466e-08,-9.43871e-12,44130.9,25.4679], Tmin=(100,'K'), Tmax=(984.28,'K')), NASAPolynomial(coeffs=[9.95598,0.0271491,-1.16866e-05,2.18018e-09,-1.5102e-13,42414.9,-16.4484], Tmin=(984.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(366.111,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = 'C2H3(28)(29)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'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=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH]=CCO[O](1533)',
    structure = SMILES('[CH]=CCO[O]'),
    E0 = (329.273,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.376082,'amu*angstrom^2'), symmetry=1, barrier=(8.64688,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.375142,'amu*angstrom^2'), symmetry=1, barrier=(8.62525,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.0627,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96454,0.051907,-9.03038e-05,8.42132e-08,-2.96208e-11,39668.9,18.753], Tmin=(100,'K'), Tmax=(878.283,'K')), NASAPolynomial(coeffs=[5.14603,0.0210529,-9.65995e-06,1.78529e-09,-1.1937e-13,39741.2,7.41019], Tmin=(878.283,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.273,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_P) + radical(ROOJ)"""),
)

species(
    label = 'C=C[C]=CCO[O](1534)',
    structure = SMILES('C=C[C]=CCO[O]'),
    E0 = (327.265,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.63327,'amu*angstrom^2'), symmetry=1, barrier=(14.5601,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.635222,'amu*angstrom^2'), symmetry=1, barrier=(14.605,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.05553,'amu*angstrom^2'), symmetry=1, barrier=(70.2527,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.09079,0.0657543,-7.43895e-05,4.81961e-08,-1.27883e-11,39464.1,25.1212], Tmin=(100,'K'), Tmax=(912.607,'K')), NASAPolynomial(coeffs=[9.86408,0.0272976,-1.11755e-05,2.01412e-09,-1.36166e-13,37862.9,-16.4019], Tmin=(912.607,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(327.265,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(C=CJC=C)"""),
)

species(
    label = 'C=[C]C=CCO[O](1535)',
    structure = SMILES('C=C=C[CH]CO[O]'),
    E0 = (304.656,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2850,1437.5,1250,1305,750,350,540,610,2055,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.27999,'amu*angstrom^2'), symmetry=1, barrier=(29.4294,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.27909,'amu*angstrom^2'), symmetry=1, barrier=(29.4088,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.28077,'amu*angstrom^2'), symmetry=1, barrier=(29.4473,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.02058,0.0684562,-7.28152e-05,4.26602e-08,-1.03243e-11,36746.5,23.0659], Tmin=(100,'K'), Tmax=(988.088,'K')), NASAPolynomial(coeffs=[10.6895,0.0293143,-1.33949e-05,2.56923e-09,-1.80786e-13,34835.7,-23.4654], Tmin=(988.088,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(304.656,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(ROOJ) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]=CC=CCO[O](1536)',
    structure = SMILES('[CH]=CC=CCO[O]'),
    E0 = (375.366,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.663528,'amu*angstrom^2'), symmetry=1, barrier=(15.2558,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.659804,'amu*angstrom^2'), symmetry=1, barrier=(15.1702,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.661674,'amu*angstrom^2'), symmetry=1, barrier=(15.2132,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10283,0.0626934,-6.20181e-05,3.29906e-08,-7.11315e-12,45251.3,25.8806], Tmin=(100,'K'), Tmax=(1115.62,'K')), NASAPolynomial(coeffs=[11.9293,0.0238755,-9.82536e-06,1.80133e-09,-1.23872e-13,42835.7,-27.5351], Tmin=(1115.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(375.366,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_P)"""),
)

species(
    label = 'CC=CC=CO[O](1538)',
    structure = SMILES('CC=CC=CO[O]'),
    E0 = (125.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.874733,0.0611591,-4.57529e-05,1.20204e-08,9.60297e-13,15225.7,25.6786], Tmin=(100,'K'), Tmax=(997.294,'K')), NASAPolynomial(coeffs=[14.6238,0.0208407,-7.41222e-06,1.29824e-09,-8.89165e-14,11746,-44.3121], Tmin=(997.294,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(125.603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(ROOJ)"""),
)

species(
    label = '[O]OCC1C=CC1(1539)',
    structure = SMILES('[O]OCC1C=CC1'),
    E0 = (176.398,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53193,0.0427249,3.58357e-06,-3.37202e-08,1.54727e-11,21314.8,23.6895], Tmin=(100,'K'), Tmax=(998.084,'K')), NASAPolynomial(coeffs=[12.7082,0.0246393,-9.3706e-06,1.74028e-09,-1.24316e-13,17753.7,-36.8714], Tmin=(998.084,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(176.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(ROOJ)"""),
)

species(
    label = 'C=C[CH]C1COO1(1524)',
    structure = SMILES('C=C[CH]C1COO1'),
    E0 = (145.004,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.842938,0.0595075,-4.13043e-05,1.41005e-08,-1.92428e-12,17562,20.5023], Tmin=(100,'K'), Tmax=(1715.74,'K')), NASAPolynomial(coeffs=[16.5798,0.0228201,-9.23081e-06,1.63835e-09,-1.08473e-13,12161.8,-63.9151], Tmin=(1715.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.004,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(12dioxetane) + radical(C=CCJCO)"""),
)

species(
    label = '[CH2]C1C=CCOO1(1525)',
    structure = SMILES('[CH2]C1C=CCOO1'),
    E0 = (140.105,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.75802,0.0275931,6.32729e-05,-1.05532e-07,4.29799e-11,16951.1,21.5719], Tmin=(100,'K'), Tmax=(960.856,'K')), NASAPolynomial(coeffs=[17.306,0.0172537,-5.48889e-06,1.08427e-09,-8.69894e-14,11452.7,-65.8816], Tmin=(960.856,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.105,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(36dihydro12dioxin) + radical(CJCOOH)"""),
)

species(
    label = 'C=CC=C[CH]OO(1526)',
    structure = SMILES('[CH2]C=CC=COO'),
    E0 = (91.6536,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.899917,0.0557286,-1.7294e-05,-2.40356e-08,1.51562e-11,11146.3,26.3877], Tmin=(100,'K'), Tmax=(954.006,'K')), NASAPolynomial(coeffs=[16.991,0.0183508,-5.83461e-06,1.0174e-09,-7.27006e-14,6706.82,-57.6612], Tmin=(954.006,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(91.6536,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C=CC=[C]COO(1527)',
    structure = SMILES('C=CC=[C]COO'),
    E0 = (214.107,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.961748,0.0663851,-6.19497e-05,3.08678e-08,-6.30013e-12,25860.8,25.6989], Tmin=(100,'K'), Tmax=(1164.68,'K')), NASAPolynomial(coeffs=[12.266,0.0275615,-1.19484e-05,2.24691e-09,-1.56602e-13,23227.7,-30.5608], Tmin=(1164.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(214.107,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = 'C=C[C]=CCOO(1528)',
    structure = SMILES('C=C[C]=CCOO'),
    E0 = (175.26,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.888053,'amu*angstrom^2'), symmetry=1, barrier=(20.4181,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.887069,'amu*angstrom^2'), symmetry=1, barrier=(20.3955,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.47831,'amu*angstrom^2'), symmetry=1, barrier=(56.9812,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.12501,'amu*angstrom^2'), symmetry=1, barrier=(25.8662,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.863667,0.0689364,-6.83298e-05,3.71636e-08,-8.27514e-12,21192,25.1756], Tmin=(100,'K'), Tmax=(1076.53,'K')), NASAPolynomial(coeffs=[11.7776,0.0283842,-1.18263e-05,2.17281e-09,-1.4938e-13,18842.1,-28.283], Tmin=(1076.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.26,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C)"""),
)

species(
    label = 'C=[C]C=CCOO(1529)',
    structure = SMILES('C=C=C[CH]COO'),
    E0 = (152.651,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,540,610,2055,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.48424,'amu*angstrom^2'), symmetry=1, barrier=(34.1257,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.48397,'amu*angstrom^2'), symmetry=1, barrier=(34.1195,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.48438,'amu*angstrom^2'), symmetry=1, barrier=(34.1287,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.48424,'amu*angstrom^2'), symmetry=1, barrier=(34.1257,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.757171,0.0721266,-6.86944e-05,3.43735e-08,-7.04756e-12,18475.8,23.2457], Tmin=(100,'K'), Tmax=(1156.69,'K')), NASAPolynomial(coeffs=[13.0408,0.0296478,-1.36075e-05,2.62365e-09,-1.85305e-13,15634.1,-37.8038], Tmin=(1156.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(152.651,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]=CC=CCOO(1530)',
    structure = SMILES('[CH]=CC=CCOO'),
    E0 = (223.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.904379,'amu*angstrom^2'), symmetry=1, barrier=(20.7934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.904711,'amu*angstrom^2'), symmetry=1, barrier=(20.8011,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.904858,'amu*angstrom^2'), symmetry=1, barrier=(20.8045,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.904853,'amu*angstrom^2'), symmetry=1, barrier=(20.8044,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.726593,0.067598,-6.17808e-05,2.91805e-08,-5.52996e-12,26985.6,26.4717], Tmin=(100,'K'), Tmax=(1266.37,'K')), NASAPolynomial(coeffs=[14.6304,0.0236808,-9.76104e-06,1.79517e-09,-1.23669e-13,23464.1,-43.8895], Tmin=(1266.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(223.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C=CC1[CH]COO1(1406)',
    structure = SMILES('C=CC1[CH]COO1'),
    E0 = (143.237,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.6802,0.0328582,4.92418e-05,-9.68077e-08,4.32942e-11,17328,24.4193], Tmin=(100,'K'), Tmax=(901.439,'K')), NASAPolynomial(coeffs=[16.5105,0.0152161,-1.5489e-06,2.85594e-11,-4.84846e-16,12697.3,-56.4441], Tmin=(901.439,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.237,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(12dioxolane) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1C=CCOOC1(1537)',
    structure = SMILES('[CH]1C=CCOOC1'),
    E0 = (72.8414,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69602,-0.00351443,0.000222114,-3.23507e-07,1.35012e-10,8894.47,20.0324], Tmin=(100,'K'), Tmax=(909.652,'K')), NASAPolynomial(coeffs=[37.7803,-0.0210707,1.83652e-05,-3.6424e-09,2.33747e-13,-3508.83,-182.728], Tmin=(909.652,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(72.8414,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(C=CCJCO)"""),
)

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=C=CC=C(1232)',
    structure = SMILES('C=C=CC=C'),
    E0 = (234.5,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,540,610,2055,180],'cm^-1')),
        HinderedRotor(inertia=(1.27013,'amu*angstrom^2'), symmetry=1, barrier=(29.2028,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06131,0.0323124,7.18216e-06,-3.50282e-08,1.65081e-11,28283,15.8131], Tmin=(100,'K'), Tmax=(957.431,'K')), NASAPolynomial(coeffs=[12.3474,0.0146244,-4.72098e-06,8.44162e-10,-6.13759e-14,25154.4,-39.4163], Tmin=(957.431,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(234.5,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

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 = (167.33,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (554.436,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (458.412,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (577.903,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (615.634,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (543.254,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (520.645,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (587.158,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (291.984,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (250.683,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (250.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (144.727,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (287.68,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (273.873,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (208.3,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (272.204,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (374.882,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (216.991,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (207.197,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (306.927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (373.47,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['O2(2)(2)', 'C5H7(211)(210)'],
    products = ['S(213)(212)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(365930,'m^3/(mol*s)'), n=0.489115, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: R_Recombination
Ea raised from -0.5 to -0.5 kJ/mol.
Ea raised from -0.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['CH2CHCHCH(1116)', '[CH2]O[O](1192)'],
    products = ['S(213)(212)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.41031e+09,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C_pri_rad] for rate rule [Cd_pri_rad;C_rad/H2/O]
Euclidian distance = 1.41421356237
family: R_Recombination"""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(3)(3)', 'C=CC=C[CH]O[O](1531)'],
    products = ['S(213)(212)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['H(3)(3)', 'C=CC=[C]CO[O](1532)'],
    products = ['S(213)(212)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C2H3(28)(29)', '[CH]=CCO[O](1533)'],
    products = ['S(213)(212)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 89 used for Cd_pri_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(3)(3)', 'C=C[C]=CCO[O](1534)'],
    products = ['S(213)(212)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['H(3)(3)', 'C=[C]C=CCO[O](1535)'],
    products = ['S(213)(212)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['H(3)(3)', '[CH]=CC=CCO[O](1536)'],
    products = ['S(213)(212)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['S(213)(212)'],
    products = ['CC=CC=CO[O](1538)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(6.8582e+08,'s^-1'), n=1.23767, Ea=(163.714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_pentadiene;CH_end;unsaturated_end] for rate rule [1_3_pentadiene;CH_end;CdH2_2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction20',
    reactants = ['S(213)(212)'],
    products = ['[O]OCC1C=CC1(1539)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction2',
    reactants = ['S(213)(212)'],
    products = ['C=C[CH]C1COO1(1524)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.724e+10,'s^-1','*|/',3), n=0.478, Ea=(122.043,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra;radadd_intra_O] for rate rule [R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_O]
Euclidian distance = 3.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['S(213)(212)'],
    products = ['[CH2]C1C=CCOO1(1525)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(17945.7,'s^-1'), n=1.45333, Ea=(16.4571,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SSSR;doublebond_intra_2H_pri;radadd_intra] for rate rule [R7_SSSM_D;doublebond_intra_2H_pri;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['S(213)(212)'],
    products = ['C=CC=C[CH]OO(1526)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.32e+07,'s^-1'), n=1.69, Ea=(159.41,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_O;O_rad_out;Cs_H_out_H/Cd] for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/(Cd-Cd-Cd)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['S(213)(212)'],
    products = ['C=CC=[C]COO(1527)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(274,'s^-1'), n=3.09, Ea=(145.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 337 used for R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC
Exact match found for rate rule [R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=C[C]=CCOO(1528)'],
    products = ['S(213)(212)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_single;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_singleDe_Cd;O_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C=[C]C=CCOO(1529)'],
    products = ['S(213)(212)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.62236e+06,'s^-1'), n=1.59783, Ea=(119.552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_Cd;XH_out] + [R6H_SMSSR;Y_rad_out;XH_out] for rate rule [R6H_SMSSR;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=CC=CCOO(1530)'],
    products = ['S(213)(212)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.86943e+06,'s^-1'), n=1.85754, Ea=(151.521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;XH_out] for rate rule [R7H;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['S(213)(212)'],
    products = ['C=CC1[CH]COO1(1406)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.81589e+09,'s^-1'), n=0.403324, Ea=(88.7211,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5_linear;doublebond_intra_pri_HCd;radadd_intra] + [R5_SS_D;doublebond_intra_pri;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['S(213)(212)'],
    products = ['[CH]1C=CCOOC1(1537)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.76476e+07,'s^-1'), n=0.815689, Ea=(78.927,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_linear;doublebond_intra_pri_2H;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['S(213)(212)'],
    products = ['HO2(8)(9)', 'C=C=CC=C(1232)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.63e+09,'s^-1'), n=1.11, Ea=(178.657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 15 used for R2OO_0H_2H
Exact match found for rate rule [R2OO_0H_2H]
Euclidian distance = 0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction21',
    reactants = ['O(4)(4)', 'C5H7O(216)(215)'],
    products = ['S(213)(212)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -2.9 to 0 kJ/mol."""),
)

network(
    label = '40',
    isomers = [
        'S(213)(212)',
    ],
    reactants = [
        ('O2(2)(2)', 'C5H7(211)(210)'),
        ('O(4)(4)', 'C5H7O(216)(215)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '40',
    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,
)

