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 = 'C5H7O(224)(223)',
    structure = SMILES('[CH2]C=CC=CO'),
    E0 = (-32.8413,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(1.31979,'amu*angstrom^2'), symmetry=1, barrier=(30.3447,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.32385,'amu*angstrom^2'), symmetry=1, barrier=(30.4378,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.31983,'amu*angstrom^2'), symmetry=1, barrier=(30.3455,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3794.25,'J/mol'), sigma=(6.17562,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=592.65 K, Pc=36.55 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.25554,0.0396093,3.48643e-05,-9.07575e-08,4.31029e-11,-3831.66,21.0706], Tmin=(100,'K'), Tmax=(908.805,'K')), NASAPolynomial(coeffs=[21.7542,0.00426328,2.6289e-06,-6.6847e-10,4.32897e-14,-9823.72,-88.3316], Tmin=(908.805,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-32.8413,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + 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 = 'C5H7O(237)(236)',
    structure = SMILES('C=C=C[CH]CO'),
    E0 = (81.1461,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3615,1277.5,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.19673,'amu*angstrom^2'), symmetry=1, barrier=(27.5151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.19665,'amu*angstrom^2'), symmetry=1, barrier=(27.5134,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.19663,'amu*angstrom^2'), symmetry=1, barrier=(27.5129,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3721.65,'J/mol'), sigma=(6.20995,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=581.31 K, Pc=35.26 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14012,0.0586746,-4.97917e-05,2.20013e-08,-3.93766e-12,9866.02,21.1068], Tmin=(100,'K'), Tmax=(1327.36,'K')), NASAPolynomial(coeffs=[12.9976,0.0229418,-9.41102e-06,1.71991e-09,-1.17746e-13,6718.22,-39.4564], Tmin=(1327.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.1461,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CCJCO)"""),
)

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 = 'C5H6O(217)(216)',
    structure = SMILES('C=CC=CC=O'),
    E0 = (-29.5668,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2782.5,750,1395,475,1775,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.9508,'amu*angstrom^2'), symmetry=1, barrier=(21.8608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.95303,'amu*angstrom^2'), symmetry=1, barrier=(21.912,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3519.98,'J/mol'), sigma=(5.63814,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.58677,0.0449815,-2.33922e-05,-1.17435e-10,2.4605e-12,-3462.46,19.7432], Tmin=(100,'K'), Tmax=(1159.43,'K')), NASAPolynomial(coeffs=[12.6828,0.020301,-9.05764e-06,1.75766e-09,-1.25367e-13,-6949.62,-39.3724], Tmin=(1159.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-29.5668,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H)"""),
)

species(
    label = 'C5H6O(219)(218)',
    structure = SMILES('[CH2]C=CC=C[O]'),
    E0 = (108.621,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.59878,'amu*angstrom^2'), symmetry=1, barrier=(36.759,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.59525,'amu*angstrom^2'), symmetry=1, barrier=(36.6779,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3794.25,'J/mol'), sigma=(6.17562,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=592.65 K, Pc=36.55 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.673,0.0325848,3.83615e-05,-8.44753e-08,3.82236e-11,13165.2,20.9814], Tmin=(100,'K'), Tmax=(922.022,'K')), NASAPolynomial(coeffs=[18.3994,0.00812125,-9.23824e-08,-9.0725e-11,1.79375e-15,8036.17,-69.4433], Tmin=(922.022,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(108.621,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + 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=COJ) + 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 = '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 = 'C=C=CC=CO(6189)',
    structure = SMILES('C=C=CC=CO'),
    E0 = (25.7073,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,540,610,2055,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(1.24386,'amu*angstrom^2'), symmetry=1, barrier=(28.5988,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.24416,'amu*angstrom^2'), symmetry=1, barrier=(28.6057,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.02364,0.048058,2.85443e-06,-5.66469e-08,3.08127e-11,3215.32,19.3983], Tmin=(100,'K'), Tmax=(909.916,'K')), NASAPolynomial(coeffs=[22.142,0.00160986,2.95307e-06,-6.91045e-10,4.50216e-14,-2548.21,-91.0442], Tmin=(909.916,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(25.7073,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C=C=C=CCO(6211)',
    structure = SMILES('C=C=C=CCO'),
    E0 = (134.145,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,540,563.333,586.667,610,1970,2140,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.742305,'amu*angstrom^2'), symmetry=1, barrier=(17.0671,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.744095,'amu*angstrom^2'), symmetry=1, barrier=(17.1082,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.79694,0.0502438,-4.52937e-05,2.33275e-08,-5.11722e-12,16211.8,20.5527], Tmin=(100,'K'), Tmax=(1065.41,'K')), NASAPolynomial(coeffs=[8.1957,0.02622,-1.14701e-05,2.16263e-09,-1.50798e-13,14848.3,-10.723], Tmin=(1065.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(134.145,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + group(Cdd-CdsCds)"""),
)

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

species(
    label = 'C=C=CC=C(1443)',
    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 = 'C#CC=CCO(6222)',
    structure = SMILES('C#CC=CCO'),
    E0 = (81.5459,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,750,770,3400,2100,2995,3025,975,1000,1300,1375,400,500,1630,1680,2175,525,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.892953,'amu*angstrom^2'), symmetry=1, barrier=(20.5307,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.893134,'amu*angstrom^2'), symmetry=1, barrier=(20.5349,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.893593,'amu*angstrom^2'), symmetry=1, barrier=(20.5455,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.5219,0.0479233,-3.35938e-05,9.5204e-09,-2.49403e-13,9902.47,21.3471], Tmin=(100,'K'), Tmax=(1110.09,'K')), NASAPolynomial(coeffs=[11.9462,0.0195416,-7.64787e-06,1.38819e-09,-9.56766e-14,7022.44,-32.5807], Tmin=(1110.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.5459,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = '[CH2]C=C[C]=C(1445)',
    structure = SMILES('[CH2]C=C[C]=C'),
    E0 = (374.947,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(2.07754,'amu*angstrom^2'), symmetry=1, barrier=(47.7668,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.07741,'amu*angstrom^2'), symmetry=1, barrier=(47.7638,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22509,0.0302876,1.05277e-05,-3.68274e-08,1.72727e-11,45167.7,17.3269], Tmin=(100,'K'), Tmax=(923.516,'K')), NASAPolynomial(coeffs=[10.3879,0.0174192,-5.09531e-06,8.16549e-10,-5.51179e-14,42701,-26.5965], Tmin=(923.516,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(374.947,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'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) + radical(C=CJC=C)"""),
)

species(
    label = 'C=[C]C=CC[O](6121)',
    structure = SMILES('C=C=C[CH]C[O]'),
    E0 = (306.851,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,540,610,2055,3010,987.5,1337.5,450,1655,297.103,297.104,297.105],'cm^-1')),
        HinderedRotor(inertia=(0.785507,'amu*angstrom^2'), symmetry=1, barrier=(49.2031,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.615863,'amu*angstrom^2'), symmetry=1, barrier=(38.5768,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.87266,0.0513611,-4.52783e-05,2.42771e-08,-5.92264e-12,36978.4,19.3534], Tmin=(100,'K'), Tmax=(929.364,'K')), NASAPolynomial(coeffs=[6.12819,0.0330454,-1.57167e-05,3.07157e-09,-2.18343e-13,36187.4,-0.86533], Tmin=(929.364,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(306.851,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CCJCO) + radical(CCOJ)"""),
)

species(
    label = '[CH2][C]=CC=CO(6196)',
    structure = SMILES('[CH2][C]=CC=CO'),
    E0 = (205.001,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(1.29926,'amu*angstrom^2'), symmetry=1, barrier=(29.8725,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.29982,'amu*angstrom^2'), symmetry=1, barrier=(29.8855,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.29984,'amu*angstrom^2'), symmetry=1, barrier=(29.8859,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.23074,0.0441107,1.04232e-05,-6.1932e-08,3.23203e-11,24771.3,21.6335], Tmin=(100,'K'), Tmax=(903.569,'K')), NASAPolynomial(coeffs=[20.5445,0.00379792,2.33123e-06,-6.14724e-10,4.1568e-14,19436.5,-79.7933], Tmin=(903.569,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.001,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(Cds_S) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C=C=[C][CH]CO(6216)',
    structure = SMILES('[CH2]C#C[CH]CO'),
    E0 = (303.882,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2100,2250,500,550,3615,1277.5,1000,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.000409938,'amu*angstrom^2'), symmetry=1, barrier=(2.67783,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.112996,'amu*angstrom^2'), symmetry=1, barrier=(80.7638,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0213851,'amu*angstrom^2'), symmetry=1, barrier=(15.3309,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.51354,'amu*angstrom^2'), symmetry=1, barrier=(80.7832,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62817,0.0471714,-3.85517e-05,1.75474e-08,-3.26788e-12,36638.1,26.1113], Tmin=(100,'K'), Tmax=(1283.11,'K')), NASAPolynomial(coeffs=[10.2838,0.0201879,-7.00687e-06,1.15761e-09,-7.44804e-14,34416.9,-17.8049], Tmin=(1283.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(303.882,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsHH) + group(Cs-CsOsHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(Propargyl) + radical(CCJCO)"""),
)

species(
    label = '[CH]=C=C[CH]CO(6217)',
    structure = SMILES('[CH]=C=C[CH]CO'),
    E0 = (235.623,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3615,1277.5,1000,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,3025,407.5,1350,352.5,180],'cm^-1')),
        HinderedRotor(inertia=(1.57403,'amu*angstrom^2'), symmetry=1, barrier=(36.1899,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.3408,'amu*angstrom^2'), symmetry=1, barrier=(30.8277,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.34207,'amu*angstrom^2'), symmetry=1, barrier=(30.8567,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.08188,0.060557,-6.10858e-05,3.26856e-08,-6.96211e-12,28447,21.9401], Tmin=(100,'K'), Tmax=(1142.84,'K')), NASAPolynomial(coeffs=[12.8189,0.0194769,-7.16746e-06,1.23282e-09,-8.17133e-14,25764.3,-36.2513], Tmin=(1142.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(235.623,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CCJCO) + radical(C=C=CJ)"""),
)

species(
    label = 'CH2OH(22)(23)',
    structure = SMILES('[CH2]O'),
    E0 = (-28.7184,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3003.59,4000],'cm^-1')),
        HinderedRotor(inertia=(0.057913,'amu*angstrom^2'), symmetry=1, barrier=(25.9304,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (31.0339,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3467.15,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(1.7,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.47834,-0.0013507,2.78485e-05,-3.64869e-08,1.47907e-11,-3500.73,3.30913], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.09314,0.00594761,-2.06497e-06,3.23008e-10,-1.88126e-14,-4034.1,-1.84691], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-28.7184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""CH2OH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]C=C=C(6220)',
    structure = SMILES('[CH]C=C=C'),
    E0 = (516.292,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,540,610,2055,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(2.14891,'amu*angstrom^2'), symmetry=1, barrier=(49.4078,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.74635,0.0218189,8.22353e-06,-2.14768e-08,8.55624e-12,62145.7,13.8367], Tmin=(100,'K'), Tmax=(1025.6,'K')), NASAPolynomial(coeffs=[6.82078,0.0192338,-7.45622e-06,1.36536e-09,-9.53195e-14,60610.2,-9.33467], Tmin=(1025.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(516.292,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=C=C[C]CO(6221)',
    structure = SMILES('C=[C]C=[C]CO'),
    E0 = (341.597,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1670,1700,300,440,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.498909,'amu*angstrom^2'), symmetry=1, barrier=(11.4709,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.497723,'amu*angstrom^2'), symmetry=1, barrier=(11.4436,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.10538,'amu*angstrom^2'), symmetry=1, barrier=(25.4148,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.4324,0.0574975,-6.51969e-05,4.25093e-08,-1.12991e-11,41176.2,22.8452], Tmin=(100,'K'), Tmax=(913.708,'K')), NASAPolynomial(coeffs=[9.23254,0.0233492,-9.1354e-06,1.60406e-09,-1.06622e-13,39750.8,-14.0819], Tmin=(913.708,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(341.597,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'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(Cds_S) + radical(C=CJC=C)"""),
)

species(
    label = 'C=C=CC[CH]O(6212)',
    structure = SMILES('C=C=CC[CH]O'),
    E0 = (144.527,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,540,610,2055,247.066,247.068],'cm^-1')),
        HinderedRotor(inertia=(0.292821,'amu*angstrom^2'), symmetry=1, barrier=(12.6842,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.292826,'amu*angstrom^2'), symmetry=1, barrier=(12.6842,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.292819,'amu*angstrom^2'), symmetry=1, barrier=(12.6842,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.33644,0.0604791,-6.26365e-05,3.6612e-08,-8.86586e-12,17477,22.7582], Tmin=(100,'K'), Tmax=(988.028,'K')), NASAPolynomial(coeffs=[9.6423,0.0268534,-1.15873e-05,2.16714e-09,-1.50381e-13,15835.7,-17.2128], Tmin=(988.028,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(144.527,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOH)"""),
)

species(
    label = 'C=C=[C]CCO(6213)',
    structure = SMILES('[CH2]C#CCCO'),
    E0 = (103.98,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2100,2250,500,550,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180,1186.18],'cm^-1')),
        HinderedRotor(inertia=(0.100842,'amu*angstrom^2'), symmetry=1, barrier=(13.0003,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.565743,'amu*angstrom^2'), symmetry=1, barrier=(13.0076,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0122191,'amu*angstrom^2'), symmetry=1, barrier=(79.798,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.47654,'amu*angstrom^2'), symmetry=1, barrier=(79.9326,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.59074,0.0505523,-4.08501e-05,1.89243e-08,-3.68012e-12,12594.7,23.748], Tmin=(100,'K'), Tmax=(1209.45,'K')), NASAPolynomial(coeffs=[9.23123,0.0252832,-9.51084e-06,1.64981e-09,-1.09414e-13,10746.5,-14.5659], Tmin=(1209.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(103.98,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsHH) + group(Cs-CsOsHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(Propargyl)"""),
)

species(
    label = 'C=C=CCC[O](6214)',
    structure = SMILES('C=C=CCC[O]'),
    E0 = (189.935,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,540,610,2055,2950,3100,1380,975,1025,1650,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.164897,'amu*angstrom^2'), symmetry=1, barrier=(3.79131,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164897,'amu*angstrom^2'), symmetry=1, barrier=(3.79131,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.47608,0.0404389,3.81554e-06,-7.56432e-08,7.03586e-11,22891.6,20.1151], Tmin=(100,'K'), Tmax=(447.376,'K')), NASAPolynomial(coeffs=[3.88285,0.037327,-1.74889e-05,3.39972e-09,-2.41089e-13,22671,13.4011], Tmin=(447.376,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(189.935,'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)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCOJ)"""),
)

species(
    label = '[CH]=C=CCCO(6215)',
    structure = SMILES('C#C[CH]CCO'),
    E0 = (112.184,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,750,770,3400,2100,3025,407.5,1350,352.5,2175,525,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,327.127,2209.76],'cm^-1')),
        HinderedRotor(inertia=(0.936784,'amu*angstrom^2'), symmetry=1, barrier=(71.0657,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.135704,'amu*angstrom^2'), symmetry=1, barrier=(10.2976,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.135688,'amu*angstrom^2'), symmetry=1, barrier=(10.2951,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.936753,'amu*angstrom^2'), symmetry=1, barrier=(71.0659,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.19625,0.0598662,-6.36177e-05,3.89245e-08,-9.59459e-12,13595.1,22.7678], Tmin=(100,'K'), Tmax=(1020.64,'K')), NASAPolynomial(coeffs=[10.3153,0.0229397,-7.60212e-06,1.19547e-09,-7.37296e-14,11795.5,-21.1094], Tmin=(1020.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(112.184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsOsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C=C1[CH]C1CO(6218)',
    structure = SMILES('C=C1[CH]C1CO'),
    E0 = (136.477,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.8398,0.034523,1.95428e-05,-5.11872e-08,2.24108e-11,16503.9,18.8323], Tmin=(100,'K'), Tmax=(963.247,'K')), NASAPolynomial(coeffs=[13.1251,0.019483,-6.59285e-06,1.19964e-09,-8.72929e-14,12853.5,-42.8535], Tmin=(963.247,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(136.477,'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)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Methylene_cyclopropane) + radical(Allyl_S)"""),
)

species(
    label = 'OCC1C=[C]C1(6219)',
    structure = SMILES('OCC1C=[C]C1'),
    E0 = (205.374,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95153,0.0335213,1.61976e-05,-4.3969e-08,1.89495e-11,24784.8,21.1357], Tmin=(100,'K'), Tmax=(977.375,'K')), NASAPolynomial(coeffs=[11.7365,0.0212738,-7.66868e-06,1.41044e-09,-1.01447e-13,21544.3,-32.6396], Tmin=(977.375,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.374,'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)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(cyclobutene-vinyl)"""),
)

species(
    label = 'H2CCCH(842)',
    structure = SMILES('[CH]=C=C'),
    E0 = (338.571,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,540,610,2055,180,180,2604.28],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (39.0559,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.09019,0.0173589,-8.30775e-06,-2.47852e-09,2.58709e-12,40755.8,8.11428], Tmin=(100,'K'), Tmax=(949.366,'K')), NASAPolynomial(coeffs=[6.99886,0.00724418,-2.36573e-06,3.98594e-10,-2.69786e-14,39727.4,-12.0478], Tmin=(949.366,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(338.571,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C3H3""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]CO(3538)',
    structure = SMILES('[CH]CO'),
    E0 = (199.812,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2850,1437.5,1250,1305,750,350,672.474,672.476,1599.06],'cm^-1')),
        HinderedRotor(inertia=(0.0117457,'amu*angstrom^2'), symmetry=1, barrier=(3.76919,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.163938,'amu*angstrom^2'), symmetry=1, barrier=(3.76926,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.19328,0.0124332,1.16776e-05,-2.20764e-08,8.69638e-12,24065.5,12.6036], Tmin=(100,'K'), Tmax=(1011.99,'K')), NASAPolynomial(coeffs=[7.07858,0.00998526,-3.82812e-06,7.43225e-10,-5.48234e-14,22618.1,-9.45301], Tmin=(1011.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(199.812,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCJ2_triplet)"""),
)

species(
    label = 'C=C[C]=CCO(6128)',
    structure = SMILES('C=C[C]=CCO'),
    E0 = (103.755,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.562968,'amu*angstrom^2'), symmetry=1, barrier=(12.9437,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.562376,'amu*angstrom^2'), symmetry=1, barrier=(12.9301,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.16837,'amu*angstrom^2'), symmetry=1, barrier=(26.8631,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.29176,0.0549835,-4.7833e-05,2.29554e-08,-4.48077e-12,12580.2,22.8728], Tmin=(100,'K'), Tmax=(1229.83,'K')), NASAPolynomial(coeffs=[11.3409,0.0222989,-7.96843e-06,1.34574e-09,-8.79781e-14,10108.5,-27.6876], Tmin=(1229.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(103.755,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'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(C=CJC=C)"""),
)

species(
    label = '[CH]=CC=CCO(6129)',
    structure = SMILES('[CH]=CC=CCO'),
    E0 = (151.856,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.610964,'amu*angstrom^2'), symmetry=1, barrier=(14.0473,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.611148,'amu*angstrom^2'), symmetry=1, barrier=(14.0515,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.611182,'amu*angstrom^2'), symmetry=1, barrier=(14.0523,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.34264,0.0514181,-3.35401e-05,5.16126e-09,2.29161e-12,18365.9,23.4966], Tmin=(100,'K'), Tmax=(1008.79,'K')), NASAPolynomial(coeffs=[12.709,0.0200602,-7.30083e-06,1.29429e-09,-8.90784e-14,15375,-34.897], Tmin=(1008.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.856,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'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(Cds_P)"""),
)

species(
    label = 'C=CC=[C]CO(6127)',
    structure = SMILES('C=CC=[C]CO'),
    E0 = (142.602,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,231.347,232.366],'cm^-1')),
        HinderedRotor(inertia=(0.313857,'amu*angstrom^2'), symmetry=1, barrier=(11.9523,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.313827,'amu*angstrom^2'), symmetry=1, barrier=(11.9511,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.316217,'amu*angstrom^2'), symmetry=1, barrier=(11.951,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32423,0.0531349,-4.35972e-05,1.90374e-08,-3.36516e-12,17252.1,23.6365], Tmin=(100,'K'), Tmax=(1349.81,'K')), NASAPolynomial(coeffs=[12.1964,0.0209164,-7.7937e-06,1.35415e-09,-9.00248e-14,14317,-32.0769], Tmin=(1349.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(142.602,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'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(Cds_S)"""),
)

species(
    label = 'H2CC(836)',
    structure = SMILES('[C]=C'),
    E0 = (401.202,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2480.69,'J/mol'), sigma=(4.48499,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=387.48 K, Pc=62.39 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.28155,0.00697643,-2.38528e-06,-1.21078e-09,9.82042e-13,48319.2,5.92036], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.27807,0.00475623,-1.63007e-06,2.54623e-10,-1.4886e-14,48014,0.639979], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(401.202,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""H2CC""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=CCO(6223)',
    structure = SMILES('[CH]=CCO'),
    E0 = (103.446,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.558245,'amu*angstrom^2'), symmetry=1, barrier=(12.8352,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.558882,'amu*angstrom^2'), symmetry=1, barrier=(12.8498,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25457,0.0421352,-6.08019e-05,5.22479e-08,-1.79007e-11,12500.9,14.1261], Tmin=(100,'K'), Tmax=(845.742,'K')), NASAPolynomial(coeffs=[5.58243,0.0195677,-8.66594e-06,1.60488e-09,-1.08868e-13,12182.2,0.0724052], Tmin=(845.742,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(103.446,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_P)"""),
)

species(
    label = 'C=C[CH]C1CO1(6125)',
    structure = SMILES('C=C[CH]C1CO1'),
    E0 = (93.7079,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.57603,0.0411519,1.39214e-05,-5.66159e-08,2.8747e-11,11369.3,17.6257], Tmin=(100,'K'), Tmax=(879.535,'K')), NASAPolynomial(coeffs=[14.5742,0.0163782,-2.39388e-06,1.42047e-10,-3.69814e-15,7754.58,-50.9656], Tmin=(879.535,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(93.7079,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Ethylene_oxide) + radical(C=CCJCO)"""),
)

species(
    label = '[CH2]C1C=CCO1(6126)',
    structure = SMILES('[CH2]C1C=CCO1'),
    E0 = (88.6085,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.92408,0.0303391,3.44652e-05,-6.74838e-08,2.81351e-11,10745.7,19.1254], Tmin=(100,'K'), Tmax=(966.917,'K')), NASAPolynomial(coeffs=[13.83,0.0189162,-6.50122e-06,1.22506e-09,-9.17877e-14,6674.83,-47.0581], Tmin=(966.917,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(88.6085,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(25dihydrofuran) + radical(CJC(C)OC)"""),
)

species(
    label = 'CH2O(13)(14)',
    structure = SMILES('C=O'),
    E0 = (-119.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-119.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH2O""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH2CHCHCH(913)',
    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](3706)',
    structure = SMILES('[CH2][O]'),
    E0 = (192.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88413,-0.00363931,3.28561e-05,-4.13635e-08,1.59642e-11,23210.8,7.47969], Tmin=(100,'K'), Tmax=(933.046,'K')), NASAPolynomial(coeffs=[6.69323,0.000290191,8.61298e-07,-1.56323e-10,7.33542e-15,21991.3,-9.60365], Tmin=(933.046,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CsJOH) + radical(H3COJ)"""),
)

species(
    label = 'C=CC=[C]C[O](6119)',
    structure = SMILES('C=CC=[C]C[O]'),
    E0 = (368.307,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,283.498,283.498,283.498],'cm^-1')),
        HinderedRotor(inertia=(0.113439,'amu*angstrom^2'), symmetry=1, barrier=(6.46974,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.113438,'amu*angstrom^2'), symmetry=1, barrier=(6.46974,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.08753,0.0455227,-3.82959e-05,2.05796e-08,-5.13328e-12,44363,21.7679], Tmin=(100,'K'), Tmax=(904.956,'K')), NASAPolynomial(coeffs=[5.40354,0.0308652,-1.39998e-05,2.68053e-09,-1.88414e-13,43762.8,6.10133], Tmin=(904.956,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(368.307,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'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) + 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: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=CC[O](3568)',
    structure = SMILES('[CH]=CC[O]'),
    E0 = (329.148,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,180],'cm^-1')),
        HinderedRotor(inertia=(0.294842,'amu*angstrom^2'), symmetry=1, barrier=(6.77899,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5878,0.0397932,-7.47329e-05,7.97904e-08,-3.12217e-11,39629.8,13.7845], Tmin=(100,'K'), Tmax=(857.498,'K')), NASAPolynomial(coeffs=[0.982501,0.0258294,-1.27807e-05,2.45093e-09,-1.6801e-13,40693.8,25.8811], Tmin=(857.498,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.148,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(Cds_P)"""),
)

species(
    label = 'C=C[C]=CC[O](6120)',
    structure = SMILES('C=C[C]=CC[O]'),
    E0 = (329.46,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.156902,'amu*angstrom^2'), symmetry=1, barrier=(3.6075,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.08362,'amu*angstrom^2'), symmetry=1, barrier=(93.8904,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.15325,0.0453843,-3.03584e-05,-2.52903e-09,1.30214e-11,39686.9,20.6968], Tmin=(100,'K'), Tmax=(566.82,'K')), NASAPolynomial(coeffs=[5.31978,0.0310279,-1.35096e-05,2.52177e-09,-1.74319e-13,39199.6,6.08568], Tmin=(566.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.46,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'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) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=CC=CC[O](6122)',
    structure = SMILES('[CH]=CC=CC[O]'),
    E0 = (377.561,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,280.173,281.892],'cm^-1')),
        HinderedRotor(inertia=(0.175586,'amu*angstrom^2'), symmetry=1, barrier=(9.8612,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.17786,'amu*angstrom^2'), symmetry=1, barrier=(9.86969,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.00808,0.0450931,-3.31887e-05,1.34218e-08,-2.34876e-12,45480.6,21.9681], Tmin=(100,'K'), Tmax=(1279.23,'K')), NASAPolynomial(coeffs=[7.89491,0.0266858,-1.16047e-05,2.17342e-09,-1.50488e-13,43974.4,-7.88216], Tmin=(1279.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(377.561,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'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) + radical(Cds_P)"""),
)

species(
    label = 'C=CC1[CH]CO1(6130)',
    structure = SMILES('C=CC1[CH]CO1'),
    E0 = (170.825,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.42014,0.0160572,7.82808e-05,-1.20241e-07,5.06441e-11,20620,21.1693], Tmin=(100,'K'), Tmax=(895.854,'K')), NASAPolynomial(coeffs=[13.9239,0.0139357,-6.18473e-07,-1.68349e-10,1.36138e-14,16582.8,-44.0933], Tmin=(895.854,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(170.825,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(CCJCO)"""),
)

species(
    label = '[CH]1C=CCOC1(6131)',
    structure = SMILES('[CH]1C=CCOC1'),
    E0 = (-3.32935,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.20737,0.0226652,5.99592e-05,-9.48725e-08,3.86737e-11,-320.492,12.4001], Tmin=(100,'K'), Tmax=(933.895,'K')), NASAPolynomial(coeffs=[12.5588,0.0209696,-5.80626e-06,9.65763e-10,-6.9848e-14,-4113.41,-46.7871], Tmin=(933.895,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.32935,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(307.635,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(36dihydro2hpyran) + radical(C=CCJCO)"""),
)

species(
    label = 'CC=CC=C[O](6123)',
    structure = SMILES('CC=CC=C[O]'),
    E0 = (-9.43439,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.05567,'amu*angstrom^2'), symmetry=1, barrier=(24.2719,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.05961,'amu*angstrom^2'), symmetry=1, barrier=(24.3625,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38933,0.0415477,1.47806e-05,-5.78694e-08,2.77936e-11,-1026.12,20.4408], Tmin=(100,'K'), Tmax=(936.099,'K')), NASAPolynomial(coeffs=[17.6819,0.0121593,-2.59287e-06,4.14138e-10,-3.31262e-14,-5839.08,-66.5006], Tmin=(936.099,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-9.43439,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + 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=COJ)"""),
)

species(
    label = '[O]CC1C=CC1(6124)',
    structure = SMILES('[O]CC1C=CC1'),
    E0 = (178.593,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.3126,0.0265192,2.78232e-05,-4.76401e-08,1.79219e-11,21549.7,20.2297], Tmin=(100,'K'), Tmax=(1026.13,'K')), NASAPolynomial(coeffs=[8.66363,0.0274787,-1.11723e-05,2.11872e-09,-1.51527e-13,18892.4,-17.1713], Tmin=(1026.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.593,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(CCOJ)"""),
)

species(
    label = 'O[CH]C1C=CC1(6188)',
    structure = SMILES('O[CH]C1C=CC1'),
    E0 = (133.186,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.75195,0.0372253,1.13214e-05,-4.29812e-08,1.96132e-11,16110.5,20.9276], Tmin=(100,'K'), Tmax=(964.956,'K')), NASAPolynomial(coeffs=[13.3185,0.0189643,-6.43736e-06,1.16851e-09,-8.46829e-14,12496.2,-41.6229], Tmin=(964.956,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.186,'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)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(CCsJOH)"""),
)

species(
    label = 'C[C]=CC=CO(6190)',
    structure = SMILES('C[C]=CC=CO'),
    E0 = (86.9448,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.949002,0.0530584,-1.31485e-05,-3.52546e-08,2.18127e-11,10580,21.0856], Tmin=(100,'K'), Tmax=(914.215,'K')), NASAPolynomial(coeffs=[19.7873,0.00790284,-2.0751e-07,-1.0088e-10,5.90642e-15,5578.12,-76.6264], Tmin=(914.215,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(86.9448,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(Cds_S)"""),
)

species(
    label = 'CC=[C]C=CO(6191)',
    structure = SMILES('CC=[C]C=CO'),
    E0 = (48.0985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180],'cm^-1')),
        HinderedRotor(inertia=(1.14978,'amu*angstrom^2'), symmetry=1, barrier=(26.4357,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.14938,'amu*angstrom^2'), symmetry=1, barrier=(26.4265,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.14934,'amu*angstrom^2'), symmetry=1, barrier=(26.4255,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.906132,0.0549515,-1.71328e-05,-3.23265e-08,2.14438e-11,5908.64,20.3639], Tmin=(100,'K'), Tmax=(898.521,'K')), NASAPolynomial(coeffs=[19.5166,0.00835764,1.26296e-07,-2.24961e-10,1.72744e-14,1100.74,-75.5734], Tmin=(898.521,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(48.0985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + 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=CJC=C)"""),
)

species(
    label = 'CC=C[C]=CO(6192)',
    structure = SMILES('CC=C[C]=CO'),
    E0 = (48.0985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180],'cm^-1')),
        HinderedRotor(inertia=(1.14978,'amu*angstrom^2'), symmetry=1, barrier=(26.4357,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.14938,'amu*angstrom^2'), symmetry=1, barrier=(26.4265,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.14934,'amu*angstrom^2'), symmetry=1, barrier=(26.4255,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.906132,0.0549515,-1.71328e-05,-3.23265e-08,2.14438e-11,5908.64,20.3639], Tmin=(100,'K'), Tmax=(898.521,'K')), NASAPolynomial(coeffs=[19.5166,0.00835764,1.26296e-07,-2.24961e-10,1.72744e-14,1100.74,-75.5734], Tmin=(898.521,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(48.0985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + 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=CJC=C)"""),
)

species(
    label = 'CC=CC=[C]O(6193)',
    structure = SMILES('CC=CC=[C]O'),
    E0 = (88.8472,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180],'cm^-1')),
        HinderedRotor(inertia=(0.842795,'amu*angstrom^2'), symmetry=1, barrier=(19.3775,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.842832,'amu*angstrom^2'), symmetry=1, barrier=(19.3784,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.844016,'amu*angstrom^2'), symmetry=1, barrier=(19.4056,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.1873,0.0502763,-1.54846e-05,-2.53699e-08,1.63685e-11,10797.8,22.8847], Tmin=(100,'K'), Tmax=(925.497,'K')), NASAPolynomial(coeffs=[16.8488,0.0125077,-2.7647e-06,3.98982e-10,-2.82537e-14,6617.49,-58.3831], Tmin=(925.497,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(88.8472,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + 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=CJO)"""),
)

species(
    label = '[CH]=CC=C[CH2](880)',
    structure = SMILES('[CH]=CC=C[CH2]'),
    E0 = (423.048,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.52606,'amu*angstrom^2'), symmetry=1, barrier=(35.0872,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.53677,'amu*angstrom^2'), symmetry=1, barrier=(35.3333,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22719,0.0272982,2.2821e-05,-5.20811e-08,2.2993e-11,50955.4,18.1254], Tmin=(100,'K'), Tmax=(937.462,'K')), NASAPolynomial(coeffs=[12.1491,0.0145308,-4.06041e-06,6.79572e-10,-4.92004e-14,47795.9,-36.031], Tmin=(937.462,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(423.048,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'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) + radical(Cds_P)"""),
)

species(
    label = 'CHCHOH(49)(49)',
    structure = SMILES('[CH]=CO'),
    E0 = (120.933,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3120,650,792.5,1650,458.887,459.577,459.893,460.324],'cm^-1')),
        HinderedRotor(inertia=(0.000141718,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0446,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1868.27,'J/mol'), sigma=(4.162,'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=[-1.99181,0.0473233,-6.66059e-05,4.68997e-08,-1.30686e-11,15200.1,31.4259], Tmin=(298,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[8.78246,0.00524797,-1.71857e-06,2.59722e-10,-1.48227e-14,12883.6,-21.0851], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(298,'K'), Tmax=(6000,'K'), E0=(120.933,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCHOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=C[CH2](891)',
    structure = SMILES('[CH]C=C'),
    E0 = (376.654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,229.711,230.18,230.787],'cm^-1')),
        HinderedRotor(inertia=(1.33306,'amu*angstrom^2'), symmetry=1, barrier=(50.5153,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,45331.5,10.6389], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,44095,-3.44606], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH2]C=[C]C=CO(6194)',
    structure = SMILES('[CH2]C=[C]C=CO'),
    E0 = (166.154,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(1.59361,'amu*angstrom^2'), symmetry=1, barrier=(36.6402,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.58873,'amu*angstrom^2'), symmetry=1, barrier=(36.5281,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.58986,'amu*angstrom^2'), symmetry=1, barrier=(36.5539,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18563,0.0460273,6.37531e-06,-5.89599e-08,3.19557e-11,20100.1,20.92], Tmin=(100,'K'), Tmax=(890.779,'K')), NASAPolynomial(coeffs=[20.2965,0.00421406,2.68736e-06,-7.44084e-10,5.3374e-14,14949.6,-78.8679], Tmin=(890.779,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.154,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + 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(C=CJC=C)"""),
)

species(
    label = '[CH2]C=C[C]=CO(6195)',
    structure = SMILES('[CH2]C=C[C]=CO'),
    E0 = (166.154,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(1.59361,'amu*angstrom^2'), symmetry=1, barrier=(36.6402,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.58873,'amu*angstrom^2'), symmetry=1, barrier=(36.5281,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.58986,'amu*angstrom^2'), symmetry=1, barrier=(36.5539,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18563,0.0460273,6.37531e-06,-5.89599e-08,3.19557e-11,20100.1,20.92], Tmin=(100,'K'), Tmax=(890.779,'K')), NASAPolynomial(coeffs=[20.2965,0.00421406,2.68736e-06,-7.44084e-10,5.3374e-14,14949.6,-78.8679], Tmin=(890.779,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.154,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + 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(C=CJC=C)"""),
)

species(
    label = '[CH2]C=CC=[C]O(6197)',
    structure = SMILES('[CH2]C=CC=[C]O'),
    E0 = (206.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(1.17762,'amu*angstrom^2'), symmetry=1, barrier=(27.0758,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17703,'amu*angstrom^2'), symmetry=1, barrier=(27.0622,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17732,'amu*angstrom^2'), symmetry=1, barrier=(27.069,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.47238,0.0412904,8.21177e-06,-5.21886e-08,2.69233e-11,24989,23.4206], Tmin=(100,'K'), Tmax=(909.849,'K')), NASAPolynomial(coeffs=[17.5835,0.00844125,-2.48197e-07,-1.09599e-10,6.97057e-15,20485.2,-61.4233], Tmin=(909.849,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(206.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + 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(C=CJO)"""),
)

species(
    label = 'OC=CC1[CH]C1(6198)',
    structure = SMILES('OC=CC1[CH]C1'),
    E0 = (131.443,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.73737,0.0278163,5.86958e-05,-1.08212e-07,4.71021e-11,15910.7,21.9588], Tmin=(100,'K'), Tmax=(924.63,'K')), NASAPolynomial(coeffs=[19.6391,0.00696067,7.27319e-07,-2.25909e-10,8.7233e-15,10181.2,-76.085], Tmin=(924.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(131.443,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopropane) + radical(cyclopropane)"""),
)

species(
    label = 'OC1[CH]C=CC1(6199)',
    structure = SMILES('OC1[CH]C=CC1'),
    E0 = (-33.5566,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.00595,0.0247973,5.75524e-05,-9.45822e-08,3.83045e-11,-3946.88,16.6864], Tmin=(100,'K'), Tmax=(960.228,'K')), NASAPolynomial(coeffs=[15.2094,0.0175354,-5.67879e-06,1.09405e-09,-8.54415e-14,-8683.43,-57.9371], Tmin=(960.228,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-33.5566,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopentene) + radical(C=CCJCO)"""),
)

species(
    label = '[CH2]C=CCC=O(6200)',
    structure = SMILES('[CH2]C=CCC=O'),
    E0 = (22.3348,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.90908,0.0343717,1.38992e-05,-3.66954e-08,1.41587e-11,2771.34,21.2657], Tmin=(100,'K'), Tmax=(1086.76,'K')), NASAPolynomial(coeffs=[11.6938,0.0257615,-1.20409e-05,2.42052e-09,-1.77266e-13,-973.64,-34.1992], Tmin=(1086.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(22.3348,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Allyl_P)"""),
)

species(
    label = 'CH2(17)(18)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=CC=CO(6201)',
    structure = SMILES('[CH]=CC=CO'),
    E0 = (132.225,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.18593,'amu*angstrom^2'), symmetry=1, barrier=(27.2668,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.19042,'amu*angstrom^2'), symmetry=1, barrier=(27.3702,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (69.0819,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.56381,0.0362679,1.62217e-05,-6.68286e-08,3.43645e-11,16007,17.0038], Tmin=(100,'K'), Tmax=(899.999,'K')), NASAPolynomial(coeffs=[21.2117,-0.00423318,5.68525e-06,-1.2177e-09,8.19777e-14,10574,-86.2509], Tmin=(899.999,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(132.225,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = '[CH]C=CC=CO(6202)',
    structure = SMILES('[CH]C=CC=CO'),
    E0 = (219.787,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.96466,'amu*angstrom^2'), symmetry=1, barrier=(45.1714,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.96743,'amu*angstrom^2'), symmetry=1, barrier=(45.2351,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.95958,'amu*angstrom^2'), symmetry=1, barrier=(45.0546,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.987439,0.0483026,1.24103e-05,-6.58071e-08,3.34542e-11,26559.5,21.5833], Tmin=(100,'K'), Tmax=(913.7,'K')), NASAPolynomial(coeffs=[20.8413,0.00862734,-1.03498e-08,-1.58151e-10,9.01953e-15,20959.5,-83.1994], Tmin=(913.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(219.787,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=CC=C=CO(6203)',
    structure = SMILES('C=CC=C=CO'),
    E0 = (25.7073,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,540,610,2055,2950,3100,1380,975,1025,1650,180],'cm^-1')),
        HinderedRotor(inertia=(1.24386,'amu*angstrom^2'), symmetry=1, barrier=(28.5988,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.24416,'amu*angstrom^2'), symmetry=1, barrier=(28.6057,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.02364,0.048058,2.85443e-06,-5.66469e-08,3.08127e-11,3215.32,19.3983], Tmin=(100,'K'), Tmax=(909.916,'K')), NASAPolynomial(coeffs=[22.142,0.00160986,2.95307e-06,-6.91045e-10,4.50216e-14,-2548.21,-91.0442], Tmin=(909.916,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(25.7073,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C=CC[C]=CO(6204)',
    structure = SMILES('C=CC[C]=CO'),
    E0 = (117.799,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.864621,'amu*angstrom^2'), symmetry=1, barrier=(19.8793,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.864359,'amu*angstrom^2'), symmetry=1, barrier=(19.8733,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.864435,'amu*angstrom^2'), symmetry=1, barrier=(19.8751,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.17072,0.0483781,-5.30116e-06,-3.87313e-08,2.16764e-11,14282.6,23.3117], Tmin=(100,'K'), Tmax=(927.027,'K')), NASAPolynomial(coeffs=[18.1948,0.0105692,-1.80457e-06,2.3518e-10,-1.86167e-14,9594.49,-65.7914], Tmin=(927.027,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.799,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]CC=CO(6205)',
    structure = SMILES('C=[C]CC=CO'),
    E0 = (117.799,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.864621,'amu*angstrom^2'), symmetry=1, barrier=(19.8793,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.864359,'amu*angstrom^2'), symmetry=1, barrier=(19.8733,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.864435,'amu*angstrom^2'), symmetry=1, barrier=(19.8751,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.17072,0.0483781,-5.30116e-06,-3.87313e-08,2.16764e-11,14282.6,23.3117], Tmin=(100,'K'), Tmax=(927.027,'K')), NASAPolynomial(coeffs=[18.1948,0.0105692,-1.80457e-06,2.3518e-10,-1.86167e-14,9594.49,-65.7914], Tmin=(927.027,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.799,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = 'C=CCC=[C]O(6206)',
    structure = SMILES('C=CCC=[C]O'),
    E0 = (119.701,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,193.329,196.813],'cm^-1')),
        HinderedRotor(inertia=(0.682467,'amu*angstrom^2'), symmetry=1, barrier=(15.7208,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.610055,'amu*angstrom^2'), symmetry=1, barrier=(15.7345,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.670462,'amu*angstrom^2'), symmetry=1, barrier=(15.7163,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.40691,0.0456168,-7.6859e-06,-2.88296e-08,1.62509e-11,14500.5,25.1186], Tmin=(100,'K'), Tmax=(942.855,'K')), NASAPolynomial(coeffs=[15.2838,0.0151279,-4.33537e-06,7.28847e-10,-5.22654e-14,10622.2,-47.7028], Tmin=(942.855,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.701,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO)"""),
)

species(
    label = '[CH]=CCC=CO(6207)',
    structure = SMILES('[CH]=CCC=CO'),
    E0 = (127.053,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.925527,'amu*angstrom^2'), symmetry=1, barrier=(21.2797,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.926438,'amu*angstrom^2'), symmetry=1, barrier=(21.3006,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.92579,'amu*angstrom^2'), symmetry=1, barrier=(21.2857,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.12709,0.0473282,2.77482e-06,-5.06277e-08,2.67755e-11,15399.1,23.3981], Tmin=(100,'K'), Tmax=(923.139,'K')), NASAPolynomial(coeffs=[19.6528,0.00818923,-4.6616e-07,-1.88381e-11,-1.90782e-15,10226.1,-73.989], Tmin=(923.139,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(127.053,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C=CCC=C[O](6208)',
    structure = SMILES('C=CCC=C[O]'),
    E0 = (21.4197,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.927009,'amu*angstrom^2'), symmetry=1, barrier=(21.3138,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.925862,'amu*angstrom^2'), symmetry=1, barrier=(21.2874,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.61321,0.0368322,2.28043e-05,-6.16688e-08,2.78452e-11,2676.41,22.6597], Tmin=(100,'K'), Tmax=(948.598,'K')), NASAPolynomial(coeffs=[16.1169,0.0147806,-4.16463e-06,7.44334e-10,-5.71701e-14,-1834.7,-55.8207], Tmin=(948.598,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(21.4197,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COJ)"""),
)

species(
    label = 'C=CC1[CH]C1O(6209)',
    structure = SMILES('C=CC1[CH]C1O'),
    E0 = (141.754,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.07174,0.0238831,5.5377e-05,-9.3769e-08,3.89931e-11,17135.5,22.7131], Tmin=(100,'K'), Tmax=(942.549,'K')), NASAPolynomial(coeffs=[15.4991,0.0138373,-3.33322e-06,5.90568e-10,-4.817e-14,12519.3,-52.3319], Tmin=(942.549,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(141.754,'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)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(CCJCO)"""),
)

species(
    label = '[CH]=C[CH]O(3569)',
    structure = SMILES('[CH]C=CO'),
    E0 = (203.735,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(2.16611,'amu*angstrom^2'), symmetry=1, barrier=(49.8031,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.16414,'amu*angstrom^2'), symmetry=1, barrier=(49.7578,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.43518,0.0321429,-2.11365e-05,7.43426e-09,-1.09824e-12,24561.7,14.1742], Tmin=(100,'K'), Tmax=(1529.28,'K')), NASAPolynomial(coeffs=[8.00322,0.0175792,-6.85177e-06,1.2071e-09,-8.02562e-14,22858.7,-15.0537], Tmin=(1529.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(203.735,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH2]C1C=CC1O(6210)',
    structure = SMILES('[CH2]C1C=CC1O'),
    E0 = (144.991,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.04836,0.0252168,5.18364e-05,-9.05805e-08,3.82463e-11,17525,21.9672], Tmin=(100,'K'), Tmax=(933.304,'K')), NASAPolynomial(coeffs=[15.1573,0.0142038,-3.06063e-06,4.89624e-10,-3.89266e-14,13110.7,-50.9106], Tmin=(933.304,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(144.991,'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)CsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(Isobutyl)"""),
)

species(
    label = 'HCOH(T)(1710)',
    structure = SMILES('[CH]O'),
    E0 = (205.906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,403.876,3308.82],'cm^-1')),
        HinderedRotor(inertia=(0.0103144,'amu*angstrom^2'), symmetry=1, barrier=(22.7121,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.75938,0.0029613,8.90411e-06,-1.35016e-08,5.39816e-12,24775.6,6.76286], Tmin=(100,'K'), Tmax=(940.429,'K')), NASAPolynomial(coeffs=[5.09112,0.00321239,-9.31686e-07,1.59615e-10,-1.15729e-14,24263.5,-0.971], Tmin=(940.429,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(78.9875,'J/(mol*K)'), label="""HCOH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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 = (244.269,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (361.753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (361.614,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (303.258,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (403.423,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (518.643,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (416.793,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (515.674,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (447.415,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (488.67,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (553.847,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (251.609,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (284.113,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (331.911,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (156.493,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (276.631,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (208.496,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (538.383,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (318.219,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (319.814,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (193.403,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (184.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (160.017,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (504.647,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (212.924,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (326.485,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (201.472,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (263.222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (213.441,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (284.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (549.872,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (303.377,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (539.354,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (320.413,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (580.099,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (615.509,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (545.449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (522.84,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (589.353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (252.819,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (193.596,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (294.179,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (252.878,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (418.956,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (163.179,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (249.298,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (174.89,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (241.176,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (151.703,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (121.887,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (84.078,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (451.472,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS53',
    E0 = (320.413,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS54',
    E0 = (497.587,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS55',
    E0 = (378.404,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS56',
    E0 = (382.143,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS57',
    E0 = (416.793,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS58',
    E0 = (418.695,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS59',
    E0 = (193.095,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS60',
    E0 = (126.031,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS61',
    E0 = (111.025,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS62',
    E0 = (513.788,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS63',
    E0 = (431.58,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS64',
    E0 = (254.294,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS65',
    E0 = (274.699,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS66',
    E0 = (274.699,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS67',
    E0 = (269.07,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS68',
    E0 = (272.238,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS69',
    E0 = (135.852,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS70',
    E0 = (212.48,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS71',
    E0 = (490.095,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS72',
    E0 = (163.179,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS73',
    E0 = (203.145,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS74',
    E0 = (281.957,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS75',
    E0 = (296.833,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS76',
    E0 = (184.896,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS77',
    E0 = (552.357,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction56',
    reactants = ['H(3)(3)', 'C=C=CC=CO(6189)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-OsH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction57',
    reactants = ['H(3)(3)', 'C=C=C=CCO(6211)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(5.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2714 used for Ca_Cds-CsH;HJ
Exact match found for rate rule [Ca_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction58',
    reactants = ['OH(5)(5)', 'C=C=CC=C(1443)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(130,'cm^3/(mol*s)'), n=3.01, Ea=(98.7424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CdH;OJ] for rate rule [Cds-HH_Cds-CdH;OJ_pri]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction73',
    reactants = ['H(3)(3)', 'C#CC=CCO(6222)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.156e+09,'cm^3/(mol*s)'), n=1.502, Ea=(9.92026,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 194 used for Ct-H_Ct-Cd;HJ
Exact match found for rate rule [Ct-H_Ct-Cd;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction63',
    reactants = ['OH(5)(5)', '[CH2]C=C[C]=C(1445)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.05166e+07,'m^3/(mol*s)'), n=0.045, Ea=(0.1046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction64',
    reactants = ['H(3)(3)', 'C=[C]C=CC[O](6121)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction65',
    reactants = ['H(3)(3)', '[CH2][C]=CC=CO(6196)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction66',
    reactants = ['H(3)(3)', 'C=C=[C][CH]CO(6216)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction67',
    reactants = ['H(3)(3)', '[CH]=C=C[CH]CO(6217)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.048e+13,'cm^3/(mol*s)'), n=0.206, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 44 used for Cd_allenic;H_rad
Exact match found for rate rule [Cd_allenic;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['CH2OH(22)(23)', '[CH]C=C=C(6220)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS10',
    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 [C_pri_rad;Cd_rad] for rate rule [C_rad/H2/O;Cd_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['H(3)(3)', 'C=C=C[C]CO(6221)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(5.78711e+07,'m^3/(mol*s)'), n=0.0433333, Ea=(0.458029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction59',
    reactants = ['C=C=CC[CH]O(6212)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(5.46162e+08,'s^-1'), n=1.28739, Ea=(107.082,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_1H;Cs_H_out_H/Cd] for rate rule [R2H_S;C_rad_out_H/NonDeO;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction60',
    reactants = ['C=C=[C]CCO(6213)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(5.62853e+10,'s^-1'), n=0.944167, Ea=(180.133,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_double;Cs_H_out_H/NonDeC] for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_H/(NonDeC/O)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction61',
    reactants = ['C=C=CCC[O](6214)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.07519e+07,'s^-1'), n=1.60667, Ea=(141.977,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_H/Cd] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction62',
    reactants = ['[CH]=C=CCCO(6215)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_MMS;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/O)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction68',
    reactants = ['C5H7O(237)(236)'],
    products = ['C=C1[CH]C1CO(6218)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2.61353e+11,'s^-1'), n=0.395207, Ea=(195.485,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra;radadd_intra_cs] for rate rule [R3_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction69',
    reactants = ['C5H7O(237)(236)'],
    products = ['OCC1C=[C]C1(6219)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(4.933e+12,'s^-1'), n=0.191493, Ea=(127.35,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;doublebond_intra;radadd_intra_csHCs] for rate rule [R4;doublebond_intra_CdCdd;radadd_intra_csHCs]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction71',
    reactants = ['H2CCCH(842)', '[CH]CO(3538)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction74',
    reactants = ['C=C[C]=CCO(6128)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.806e+09,'s^-1'), n=1.172, Ea=(214.463,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction75',
    reactants = ['[CH]=CC=CCO(6129)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(481900,'s^-1'), n=2.375, Ea=(167.958,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 121 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction76',
    reactants = ['C5H7O(237)(236)'],
    products = ['C=CC=[C]CO(6127)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(2.48e+06,'s^-1'), n=1.85, Ea=(112.257,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 128 used for R3H_SD;Cd_rad_out_Cd;Cd_H_out_singleNd
Exact match found for rate rule [R3H_SD;Cd_rad_out_Cd;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction53',
    reactants = ['C5H7O(237)(236)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2.22e+08,'s^-1'), n=1.1915, Ea=(103.605,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R4H_SDS;Cd_rad_out_Cd;Cs_H_out] for rate rule [R4H_SDS;Cd_rad_out_Cd;Cs_H_out_H/NonDeO]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C5H7O(216)(215)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.658e+09,'s^-1'), n=0.699, Ea=(29.5516,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSMS;Y_rad_out;Cd_H_out_doubleC] for rate rule [R5H_SSMS;O_rad_out;Cd_H_out_doubleC]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction77',
    reactants = ['H2CC(836)', '[CH]=CCO(6223)'],
    products = ['C5H7O(237)(236)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['C5H7O(216)(215)'],
    products = ['C=C[CH]C1CO1(6125)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(3.61923e+10,'s^-1'), n=0.420403, Ea=(82.4588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;doublebond_intra_HCd_pri;radadd_intra] + [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra_HCd_pri;radadd_intra_O]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C5H7O(216)(215)'],
    products = ['[CH2]C1C=CCO1(6126)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(196.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6_SSM_D;doublebond_intra_2H_pri;radadd_intra] for rate rule [R6_SSM_D;doublebond_intra_2H_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction1',
    reactants = ['H(3)(3)', 'C5H6O(217)(216)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=2.16, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2824 used for CO-CdH_O;HJ
Exact match found for rate rule [CO-CdH_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction2',
    reactants = ['CH2O(13)(14)', 'CH2CHCHCH(913)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.71822,'m^3/(mol*s)'), n=1.70323, Ea=(35.8263,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;CdsJ-H] + [CO-HH_O;CJ] for rate rule [CO-HH_O;CdsJ-H]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C5H7O(216)(215)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2.9636e+08,'s^-1'), n=1.49631, Ea=(82.9758,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/(Cd-Cd-Cd)] for rate rule [R2H_S;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 = 'reaction15',
    reactants = ['C=CC=[C]CO(6127)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2.4115e+09,'s^-1'), n=1.00333, Ea=(141.977,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;Cd_rad_out_Cd;XH_out] for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C5H7O(216)(215)'],
    products = ['C=C[C]=CCO(6128)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.71035e+12,'s^-1'), n=1.11009, Ea=(419.408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSD;Y_rad_out;Cd_H_out_single] for rate rule [R4H_SSD;O_rad_out;Cd_H_out_singleDe]
Euclidian distance = 1.73205080757
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]=CC=CCO(6129)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS32',
    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 [R6H_RSMSR;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction3',
    reactants = ['CH2CHCHCH(913)', '[CH2][O](3706)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(3.88428e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)(3)', 'C5H6O(219)(218)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)(3)', 'C=CC=[C]C[O](6119)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS35',
    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 = 'reaction6',
    reactants = ['C2H3(28)(29)', '[CH]=CC[O](3568)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS36',
    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 = 'reaction7',
    reactants = ['H(3)(3)', 'C=C[C]=CC[O](6120)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS37',
    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 = 'reaction8',
    reactants = ['H(3)(3)', 'C=[C]C=CC[O](6121)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS38',
    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 = 'reaction9',
    reactants = ['H(3)(3)', '[CH]=CC=CC[O](6122)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS39',
    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 = 'reaction19',
    reactants = ['C5H7O(216)(215)'],
    products = ['C=CC1[CH]CO1(6130)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(4.07597e+08,'s^-1'), n=0.758168, Ea=(122.354,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4_linear;doublebond_intra_pri_HCd;radadd_intra] + [R4_S_D;doublebond_intra_pri;radadd_intra] for rate rule [R4_S_D;doublebond_intra_pri_HCd;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C5H7O(216)(215)'],
    products = ['[CH]1C=CCOC1(6131)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(4.0689e+08,'s^-1'), n=0.637531, Ea=(63.1312,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R6_SSM_D;doublebond_intra_pri_2H;radadd_intra] for rate rule [R6_SSM_D;doublebond_intra_pri_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C5H7O(216)(215)'],
    products = ['CC=CC=C[O](6123)'],
    transitionState = 'TS42',
    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 = 'reaction11',
    reactants = ['C5H7O(216)(215)'],
    products = ['[O]CC1C=CC1(6124)'],
    transitionState = 'TS43',
    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 = 'reaction21',
    reactants = ['O(4)(4)', 'C5H7(211)(210)'],
    products = ['C5H7O(216)(215)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(4171.1,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cd;O_birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['C5H7O(224)(223)'],
    products = ['O[CH]C1C=CC1(6188)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(196.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5_SD_D;doublebond_intra_HNd_pri;radadd_intra_cs] for rate rule [R5_SD_D;doublebond_intra_HNd_pri;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['H(3)(3)', 'C=C=CC=CO(6189)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(4.42e+08,'cm^3/(mol*s)'), n=1.64, Ea=(11.7989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2713 used for Ca_Cds-HH;HJ
Exact match found for rate rule [Ca_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C5H7O(224)(223)'],
    products = ['C[C]=CC=CO(6190)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(1.63e+08,'s^-1'), n=1.73, Ea=(207.731,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 123 used for R2H_S;C_rad_out_2H;Cd_H_out_doubleC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CC=[C]C=CO(6191)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(3.85113e+09,'s^-1'), n=1.0541, Ea=(193.078,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 288 used for R3H_DS;Cd_rad_out_singleDe_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_DS;Cd_rad_out_singleDe_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['CC=C[C]=CO(6192)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(3.33e+08,'s^-1'), n=1.1915, Ea=(103.605,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 284 used for R4H_SDS;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R4H_SDS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CC=CC=[C]O(6193)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R5H_DSMS;Cd_rad_out_single;Cs_H_out_2H] for rate rule [R5H_DSMS;Cd_rad_out_singleNd;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction28',
    reactants = ['CC=CC=C[O](6123)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(4.68e+09,'s^-1'), n=0, Ea=(93.5124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6H;O_rad_out;Cs_H_out_2H] for rate rule [R6H_SMSMS;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['OH(5)(5)', '[CH]=CC=C[CH2](880)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(3.44289e+07,'m^3/(mol*s)'), n=0.0225, Ea=(0.0523,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cd_pri_rad] + [O_pri_rad;Y_rad] for rate rule [O_pri_rad;Cd_pri_rad]
Euclidian distance = 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction30',
    reactants = ['H(3)(3)', 'C5H6O(219)(218)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS53',
    kinetics = Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0.493, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for H_rad;O_rad/OneDe
Exact match found for rate rule [H_rad;O_rad/OneDe]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction31',
    reactants = ['CHCHOH(49)(49)', '[CH]=C[CH2](891)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS54',
    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="""Estimated using an average for rate rule [Cd_pri_rad;Cd_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction32',
    reactants = ['H(3)(3)', '[CH2]C=[C]C=CO(6194)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS55',
    kinetics = Arrhenius(A=(5.78711e+07,'m^3/(mol*s)'), n=0.0433333, Ea=(0.458029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction33',
    reactants = ['H(3)(3)', '[CH2]C=C[C]=CO(6195)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS56',
    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 = 'reaction34',
    reactants = ['H(3)(3)', '[CH2][C]=CC=CO(6196)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS57',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction35',
    reactants = ['H(3)(3)', '[CH2]C=CC=[C]O(6197)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS58',
    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 = 'reaction36',
    reactants = ['C5H7O(224)(223)'],
    products = ['OC=CC1[CH]C1(6198)'],
    transitionState = 'TS59',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 142 used for R3_D;doublebond_intra_pri_HCd;radadd_intra_cs2H
Exact match found for rate rule [R3_D;doublebond_intra_pri_HCd;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C5H7O(224)(223)'],
    products = ['OC1[CH]C=CC1(6199)'],
    transitionState = 'TS60',
    kinetics = Arrhenius(A=(1.09944e+09,'s^-1'), n=0.4512, Ea=(158.872,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R5_SD_D;doublebond_intra_pri_HNd;radadd_intra_cs2H] for rate rule [R5_SD_D;doublebond_intra_pri_HNd_O;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction38',
    reactants = ['C5H7O(224)(223)'],
    products = ['[CH2]C=CCC=O(6200)'],
    transitionState = 'TS61',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction39',
    reactants = ['CH2(17)(18)', '[CH]=CC=CO(6201)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS62',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction40',
    reactants = ['H(3)(3)', '[CH]C=CC=CO(6202)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS63',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction41',
    reactants = ['H(3)(3)', 'C=CC=C=CO(6203)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS64',
    kinetics = Arrhenius(A=(1.149e+09,'cm^3/(mol*s)'), n=1.595, Ea=(16.7946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-OneDeH;HJ] for rate rule [Ca_Cds-CdH;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction42',
    reactants = ['C=CC[C]=CO(6204)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS65',
    kinetics = Arrhenius(A=(1.448e+10,'s^-1'), n=0.82, Ea=(156.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 154 used for R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction43',
    reactants = ['C=[C]CC=CO(6205)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS66',
    kinetics = Arrhenius(A=(1.448e+10,'s^-1'), n=0.82, Ea=(156.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 154 used for R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction44',
    reactants = ['C=CCC=[C]O(6206)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS67',
    kinetics = Arrhenius(A=(1.182e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleNd;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction45',
    reactants = ['[CH]=CCC=CO(6207)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS68',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction46',
    reactants = ['C=CCC=C[O](6208)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS69',
    kinetics = Arrhenius(A=(6.92799e+06,'s^-1'), n=1.7075, Ea=(114.432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SDS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R4H_SDS;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction47',
    reactants = ['C5H7O(224)(223)'],
    products = ['C=CC1[CH]C1O(6209)'],
    transitionState = 'TS70',
    kinetics = Arrhenius(A=(4.00063e+13,'s^-1'), n=-0.283562, Ea=(245.321,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3;doublebond_intra_pri_HNd;radadd_intra_csHDe] for rate rule [R3_D;doublebond_intra_pri_HNd_O;radadd_intra_csHCd]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction48',
    reactants = ['C2H3(28)(29)', '[CH]=C[CH]O(3569)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS71',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction49',
    reactants = ['C5H7O(224)(223)'],
    products = ['[CH2]C1C=CC1O(6210)'],
    transitionState = 'TS72',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(196.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5_SD_D;doublebond_intra;radadd_intra_csHNd] for rate rule [R5_SD_D;doublebond_intra_2H_pri;radadd_intra_csHNd]
Euclidian distance = 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction50',
    reactants = ['H(3)(3)', 'C5H6O(217)(216)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS73',
    kinetics = Arrhenius(A=(373000,'cm^3/(mol*s)'), n=2.53, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2834 used for Od_CO-CdH;HJ
Exact match found for rate rule [Od_CO-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction51',
    reactants = ['C=CC=[C]CO(6127)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS74',
    kinetics = Arrhenius(A=(1.89098e+10,'s^-1'), n=0.9884, Ea=(139.355,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;Cs_H_out_1H] for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction52',
    reactants = ['C=C[C]=CCO(6128)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS75',
    kinetics = Arrhenius(A=(2.56742e+09,'s^-1'), n=1.0541, Ea=(193.078,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleDe_Cd;Cs_H_out] for rate rule [R3H_DS;Cd_rad_out_singleDe_Cd;Cs_H_out_H/NonDeO]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction54',
    reactants = ['[CH]=CC=CCO(6129)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS76',
    kinetics = Arrhenius(A=(272000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R5H_DSMS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_H/NonDeO]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction55',
    reactants = ['CH2CHCHCH(913)', 'HCOH(T)(1710)'],
    products = ['C5H7O(224)(223)'],
    transitionState = 'TS77',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '495',
    isomers = [
        'C5H7O(216)(215)',
        'C5H7O(224)(223)',
        'C5H7O(237)(236)',
    ],
    reactants = [
        ('H(3)(3)', 'C5H6O(217)(216)'),
        ('H(3)(3)', 'C5H6O(219)(218)'),
        ('O(4)(4)', 'C5H7(211)(210)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '495',
    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,
)

