species(
    label = '[CH2]C(C=CC)C[O](2186)',
    structure = SMILES('[CH2]C(C=CC)C[O]'),
    E0 = (186.66,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,180,1198.17,1198.42],'cm^-1')),
        HinderedRotor(inertia=(0.249587,'amu*angstrom^2'), symmetry=1, barrier=(5.73849,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.250246,'amu*angstrom^2'), symmetry=1, barrier=(5.75365,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.249709,'amu*angstrom^2'), symmetry=1, barrier=(5.7413,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.249535,'amu*angstrom^2'), symmetry=1, barrier=(5.7373,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32951,0.0627137,-4.78961e-05,2.42306e-08,-5.88253e-12,22542.8,28.8295], Tmin=(100,'K'), Tmax=(911.733,'K')), NASAPolynomial(coeffs=[5.2164,0.0456614,-1.98423e-05,3.718e-09,-2.58069e-13,21834,10.4366], Tmin=(911.733,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(186.66,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Isobutyl) + radical(CCOJ)"""),
)

species(
    label = 'CH2O(35)',
    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: FFCM1(-)"""),
)

species(
    label = 'C=CC=CC(381)',
    structure = SMILES('C=CC=CC'),
    E0 = (57.8956,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180],'cm^-1')),
        HinderedRotor(inertia=(0.831076,'amu*angstrom^2'), symmetry=1, barrier=(19.1081,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.833175,'amu*angstrom^2'), symmetry=1, barrier=(19.1563,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (68.117,'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=[2.00727,0.0328459,1.55855e-05,-4.25745e-08,1.84259e-11,7044.82,16.9534], Tmin=(100,'K'), Tmax=(972.32,'K')), NASAPolynomial(coeffs=[11.2869,0.0212416,-7.50361e-06,1.3618e-09,-9.72233e-14,3984.25,-34.0139], Tmin=(972.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(57.8956,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'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)"""),
)

species(
    label = 'C[CH]C1CC1C[O](3254)',
    structure = SMILES('C[CH]C1CC1C[O]'),
    E0 = (213.069,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36563,0.0489084,-6.07445e-06,-1.6294e-08,6.82591e-12,25728.5,27.9819], Tmin=(100,'K'), Tmax=(1168.62,'K')), NASAPolynomial(coeffs=[9.9327,0.0381417,-1.60738e-05,2.99848e-09,-2.08161e-13,22459,-20.1057], Tmin=(1168.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(213.069,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(CCOJ) + radical(Cs_S)"""),
)

species(
    label = '[CH2]C1COC1[CH]C(3207)',
    structure = SMILES('[CH2]C1COC1[CH]C'),
    E0 = (215.64,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.44519,0.0409879,4.03574e-05,-8.83321e-08,4.0802e-11,26041.9,26.3417], Tmin=(100,'K'), Tmax=(878.268,'K')), NASAPolynomial(coeffs=[14.164,0.0252002,-4.64819e-06,4.60129e-10,-2.33011e-14,22182.6,-42.6205], Tmin=(878.268,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(215.64,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CCJCO) + radical(Isobutyl)"""),
)

species(
    label = 'H(19)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=C(C=CC)C[O](3255)',
    structure = SMILES('C=C(C=CC)C[O]'),
    E0 = (92.8744,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,350,440,435,1725,238.949,239.006,239.187],'cm^-1')),
        HinderedRotor(inertia=(0.00295398,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.231156,'amu*angstrom^2'), symmetry=1, barrier=(9.37491,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.231599,'amu*angstrom^2'), symmetry=1, barrier=(9.37432,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38968,0.0598288,-4.11097e-05,1.54128e-08,-2.52938e-12,11261.8,24.3817], Tmin=(100,'K'), Tmax=(1330.94,'K')), NASAPolynomial(coeffs=[8.65964,0.0379795,-1.64849e-05,3.07821e-09,-2.12458e-13,9326.63,-12.77], Tmin=(1330.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(92.8744,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C(C=O)C=CC(3256)',
    structure = SMILES('[CH2]C(C=O)C=CC'),
    E0 = (44.4884,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,204.278],'cm^-1')),
        HinderedRotor(inertia=(0.27994,'amu*angstrom^2'), symmetry=1, barrier=(8.29319,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.279545,'amu*angstrom^2'), symmetry=1, barrier=(8.29207,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.279824,'amu*angstrom^2'), symmetry=1, barrier=(8.29294,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.279977,'amu*angstrom^2'), symmetry=1, barrier=(8.29273,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0337,0.0704402,-7.44412e-05,5.16818e-08,-1.59629e-11,5452.81,26.3682], Tmin=(100,'K'), Tmax=(763.275,'K')), NASAPolynomial(coeffs=[6.36001,0.0425244,-1.95747e-05,3.75475e-09,-2.63433e-13,4639.81,2.11119], Tmin=(763.275,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(44.4884,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CJC(C)C=O)"""),
)

species(
    label = '[CH2][O](354)',
    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=[3.88409,-0.00363885,3.28543e-05,-4.13611e-08,1.59631e-11,23210.8,7.47983], Tmin=(100,'K'), Tmax=(933.06,'K')), NASAPolynomial(coeffs=[6.69335,0.000289989,8.61416e-07,-1.56351e-10,7.33778e-15,21991.3,-9.6043], Tmin=(933.06,'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: FFCM1(-) + radical(H3COJ) + radical(CsJOH)"""),
)

species(
    label = 'CH3CHCH(79)',
    structure = SMILES('[CH]=CC'),
    E0 = (254.492,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3120,650,792.5,1650,180,694.504,1531.97,4000],'cm^-1')),
        HinderedRotor(inertia=(0.102104,'amu*angstrom^2'), symmetry=1, barrier=(2.34757,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (41.0718,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.22802,0.0118521,1.72185e-05,-2.70818e-08,1.02846e-11,30640.6,10.1787], Tmin=(100,'K'), Tmax=(988.71,'K')), NASAPolynomial(coeffs=[5.81111,0.014019,-5.21097e-06,9.49013e-10,-6.67731e-14,29513.2,-5.37262], Tmin=(988.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(254.492,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""propen1yl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'allyloxy(3029)',
    structure = SMILES('C=CC[O]'),
    E0 = (83.8082,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,387.973,387.973],'cm^-1')),
        HinderedRotor(inertia=(0.126719,'amu*angstrom^2'), symmetry=1, barrier=(13.5354,'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=[2.74067,0.021795,4.8779e-06,-1.91829e-08,8.13724e-12,10130.3,14.3776], Tmin=(100,'K'), Tmax=(1016.98,'K')), NASAPolynomial(coeffs=[7.73992,0.0156908,-6.11765e-06,1.13523e-09,-8.03126e-14,8412.29,-13.2723], Tmin=(1016.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(83.8082,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""allyloxy""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C=C[CH]C(377)',
    structure = SMILES('[CH2]C=C[CH]C'),
    E0 = (240.064,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,180],'cm^-1')),
        HinderedRotor(inertia=(0.0180055,'amu*angstrom^2'), symmetry=1, barrier=(19.7234,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.34503,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0180001,'amu*angstrom^2'), symmetry=1, barrier=(19.7225,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.18178,0.0283568,2.70949e-05,-5.14684e-08,2.05693e-11,28948.9,17.5848], Tmin=(100,'K'), Tmax=(990.212,'K')), NASAPolynomial(coeffs=[10.2369,0.0240425,-9.12514e-06,1.70243e-09,-1.22294e-13,25969.9,-28.1844], Tmin=(990.212,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.064,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_S)"""),
)

species(
    label = 'CC=C[C](C)C[O](3257)',
    structure = SMILES('C[CH]C=C(C)C[O]'),
    E0 = (122.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,350,440,435,1725,180,1026.18,1026.69],'cm^-1')),
        HinderedRotor(inertia=(0.154165,'amu*angstrom^2'), symmetry=1, barrier=(3.54455,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154394,'amu*angstrom^2'), symmetry=1, barrier=(3.54983,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154069,'amu*angstrom^2'), symmetry=1, barrier=(3.54236,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154133,'amu*angstrom^2'), symmetry=1, barrier=(3.54383,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.88619,0.0543366,-2.68033e-05,5.76772e-09,-4.71867e-13,14750.4,23.7058], Tmin=(100,'K'), Tmax=(2860.08,'K')), NASAPolynomial(coeffs=[28.9421,0.0165001,-6.96113e-06,1.14299e-09,-6.76495e-14,-727.167,-135.257], Tmin=(2860.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(122.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C([CH]O)C=CC(3258)',
    structure = SMILES('[CH2]C([CH]O)C=CC'),
    E0 = (141.253,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,304.5,304.528],'cm^-1')),
        HinderedRotor(inertia=(0.0951666,'amu*angstrom^2'), symmetry=1, barrier=(6.26391,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00181853,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0952079,'amu*angstrom^2'), symmetry=1, barrier=(6.26414,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0951945,'amu*angstrom^2'), symmetry=1, barrier=(6.26418,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.235782,'amu*angstrom^2'), symmetry=1, barrier=(15.5139,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.562651,0.0759544,-7.36827e-05,4.13932e-08,-9.67169e-12,17112.3,30.2596], Tmin=(100,'K'), Tmax=(1023.14,'K')), NASAPolynomial(coeffs=[10.9751,0.0352461,-1.40005e-05,2.50445e-09,-1.6926e-13,14981.7,-20.2124], Tmin=(1023.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(141.253,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Isobutyl) + radical(CCsJOH)"""),
)

species(
    label = 'CC=CC(C)[CH][O](3259)',
    structure = SMILES('CC=CC(C)[CH][O]'),
    E0 = (161.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0986,0.0690427,-6.38247e-05,4.02254e-08,-1.18288e-11,19569,27.43], Tmin=(100,'K'), Tmax=(782.393,'K')), NASAPolynomial(coeffs=[5.42286,0.0469349,-2.14399e-05,4.10997e-09,-2.88759e-13,18892.3,7.62909], Tmin=(782.393,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(161.876,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = 'CC=[C]C(C)C[O](3260)',
    structure = SMILES('CC=[C]C(C)C[O]'),
    E0 = (219.42,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,1685,370,2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,224.614,224.91,2188.5],'cm^-1')),
        HinderedRotor(inertia=(0.00333599,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.238846,'amu*angstrom^2'), symmetry=1, barrier=(8.58033,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.239262,'amu*angstrom^2'), symmetry=1, barrier=(8.57875,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.239146,'amu*angstrom^2'), symmetry=1, barrier=(8.57808,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22547,0.0492503,3.52168e-05,-1.84294e-07,1.72565e-10,26443.1,24.5755], Tmin=(100,'K'), Tmax=(409.264,'K')), NASAPolynomial(coeffs=[3.84348,0.0492402,-2.26694e-05,4.35167e-09,-3.05519e-13,26178.3,16.5981], Tmin=(409.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(219.42,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCOJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C](C=CC)CO(3261)',
    structure = SMILES('[CH2]C(=C[CH]C)CO'),
    E0 = (47.8737,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.659704,0.0643211,-3.85077e-05,8.34542e-09,3.74692e-13,5885.71,27.5664], Tmin=(100,'K'), Tmax=(1175.29,'K')), NASAPolynomial(coeffs=[13.4919,0.0324315,-1.2847e-05,2.32053e-09,-1.58348e-13,2055.54,-39.8766], Tmin=(1175.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(47.8737,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_S)"""),
)

species(
    label = '[CH2]C([C]=CC)CO(3262)',
    structure = SMILES('[CH2]C([C]=CC)CO'),
    E0 = (198.797,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,255.499,255.501],'cm^-1')),
        HinderedRotor(inertia=(0.00258237,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16174,'amu*angstrom^2'), symmetry=1, barrier=(7.49248,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161737,'amu*angstrom^2'), symmetry=1, barrier=(7.49247,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161741,'amu*angstrom^2'), symmetry=1, barrier=(7.49249,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00258238,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.819202,0.0715488,-6.62256e-05,3.69023e-08,-8.78246e-12,24023,30.2655], Tmin=(100,'K'), Tmax=(992.144,'K')), NASAPolynomial(coeffs=[9.14417,0.0379856,-1.54826e-05,2.80611e-09,-1.9101e-13,22371,-9.83204], Tmin=(992.144,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(198.797,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = 'C[C]=CC(C)C[O](3263)',
    structure = SMILES('C[C]=CC(C)C[O]'),
    E0 = (219.42,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,1685,370,2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,224.614,224.91,2188.5],'cm^-1')),
        HinderedRotor(inertia=(0.00333599,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.238846,'amu*angstrom^2'), symmetry=1, barrier=(8.58033,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.239262,'amu*angstrom^2'), symmetry=1, barrier=(8.57875,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.239146,'amu*angstrom^2'), symmetry=1, barrier=(8.57808,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22547,0.0492503,3.52168e-05,-1.84294e-07,1.72565e-10,26443.1,24.5755], Tmin=(100,'K'), Tmax=(409.264,'K')), NASAPolynomial(coeffs=[3.84348,0.0492402,-2.26694e-05,4.35167e-09,-3.05519e-13,26178.3,16.5981], Tmin=(409.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(219.42,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCOJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(C=[C]C)CO(3264)',
    structure = SMILES('[CH2]C(C=[C]C)CO'),
    E0 = (198.797,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,255.499,255.501],'cm^-1')),
        HinderedRotor(inertia=(0.00258237,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16174,'amu*angstrom^2'), symmetry=1, barrier=(7.49248,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161737,'amu*angstrom^2'), symmetry=1, barrier=(7.49247,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161741,'amu*angstrom^2'), symmetry=1, barrier=(7.49249,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00258238,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.819202,0.0715488,-6.62256e-05,3.69023e-08,-8.78246e-12,24023,30.2655], Tmin=(100,'K'), Tmax=(992.144,'K')), NASAPolynomial(coeffs=[9.14417,0.0379856,-1.54826e-05,2.80611e-09,-1.9101e-13,22371,-9.83204], Tmin=(992.144,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(198.797,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = 'C=C[CH]C(C)C[O](2184)',
    structure = SMILES('[CH2]C=CC(C)C[O]'),
    E0 = (133.077,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.08931,0.0612644,-3.65899e-05,1.07808e-08,-1.30255e-12,16111.9,28.178], Tmin=(100,'K'), Tmax=(1824.38,'K')), NASAPolynomial(coeffs=[13.7084,0.0335965,-1.38414e-05,2.46799e-09,-1.63417e-13,11507.5,-40.2889], Tmin=(1824.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.077,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C=CC([CH2])CO(3265)',
    structure = SMILES('[CH2]C=CC([CH2])CO'),
    E0 = (112.455,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.542244,0.0681927,-4.63e-05,1.20506e-08,4.82621e-13,13656.4,31.0593], Tmin=(100,'K'), Tmax=(1029.65,'K')), NASAPolynomial(coeffs=[13.6419,0.0306952,-1.11835e-05,1.94596e-09,-1.31075e-13,10248.9,-35.9691], Tmin=(1029.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(112.455,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Isobutyl) + radical(Allyl_P)"""),
)

species(
    label = 'CC1[CH]C(C[O])C1(3266)',
    structure = SMILES('CC1[CH]C(C[O])C1'),
    E0 = (201.946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.65582,0.0413944,1.41965e-05,-3.4767e-08,1.2586e-11,24381.2,26.0499], Tmin=(100,'K'), Tmax=(1116.63,'K')), NASAPolynomial(coeffs=[8.47623,0.0409118,-1.73271e-05,3.26146e-09,-2.28501e-13,21365,-14.2927], Tmin=(1116.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.946,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(cyclobutane) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C1[CH]C(C)OC1(3144)',
    structure = SMILES('[CH2]C1[CH]C(C)OC1'),
    E0 = (137.177,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.78077,0.0293722,7.47934e-05,-1.24042e-07,5.3318e-11,16596.9,22.9357], Tmin=(100,'K'), Tmax=(889.832,'K')), NASAPolynomial(coeffs=[14.4726,0.0241604,-3.80966e-06,3.19605e-10,-1.62731e-14,12285.8,-48.346], Tmin=(889.832,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(137.177,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran) + radical(CCJCO) + radical(Isobutyl)"""),
)

species(
    label = 'C=C(C=CC)CO(3267)',
    structure = SMILES('C=C(C=CC)CO'),
    E0 = (-132.831,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.383288,0.0699555,-5.37655e-05,2.17568e-08,-3.56359e-12,-15837.7,27.1484], Tmin=(100,'K'), Tmax=(1449.07,'K')), NASAPolynomial(coeffs=[15.5778,0.0280126,-1.03483e-05,1.78199e-09,-1.17424e-13,-20241.2,-51.7922], Tmin=(1449.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-132.831,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'CC=CC(C)C=O(3268)',
    structure = SMILES('CC=CC(C)C=O'),
    E0 = (-166.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.48269,0.0589436,-3.5055e-05,1.05093e-08,-1.3413e-12,-19881.3,24.37], Tmin=(100,'K'), Tmax=(1637.02,'K')), NASAPolynomial(coeffs=[9.59879,0.0391121,-1.68833e-05,3.10895e-09,-2.11144e-13,-22538.6,-18.7858], Tmin=(1637.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-166.022,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH)"""),
)

species(
    label = 'CH2(S)(40)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'cm^-1')),
    ],
    spinMultiplicity = 1,
    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=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C(C=C)C[O](3269)',
    structure = SMILES('[CH2]C(C=C)C[O]'),
    E0 = (222.686,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,346.637,1992.01,1992.37],'cm^-1')),
        HinderedRotor(inertia=(0.800385,'amu*angstrom^2'), symmetry=1, barrier=(68.1147,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.09258,'amu*angstrom^2'), symmetry=1, barrier=(7.89876,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0926986,'amu*angstrom^2'), symmetry=1, barrier=(7.9025,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.91119,0.0480999,-3.15121e-05,1.21609e-08,-2.16819e-12,26856.2,24.9211], Tmin=(100,'K'), Tmax=(1196.78,'K')), NASAPolynomial(coeffs=[5.98702,0.0344772,-1.4438e-05,2.64971e-09,-1.81363e-13,25880.6,4.52546], Tmin=(1196.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(222.686,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCOJ) + radical(Isobutyl)"""),
)

species(
    label = 'CC=C[CH]CC[O](2185)',
    structure = SMILES('CC=C[CH]CC[O]'),
    E0 = (130.663,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,302.918,302.935,1948.13,1948.14],'cm^-1')),
        HinderedRotor(inertia=(0.132823,'amu*angstrom^2'), symmetry=1, barrier=(8.64925,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.132814,'amu*angstrom^2'), symmetry=1, barrier=(8.64918,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00183695,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.594723,'amu*angstrom^2'), symmetry=1, barrier=(38.7274,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3854.17,'J/mol'), sigma=(6.6312,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=602.01 K, Pc=29.99 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.84586,0.0550909,-2.77083e-05,6.11333e-09,-5.16057e-13,15784,24.2823], Tmin=(100,'K'), Tmax=(2710.28,'K')), NASAPolynomial(coeffs=[24.5141,0.0216361,-9.19304e-06,1.55904e-09,-9.59681e-14,3496.48,-107.68], Tmin=(2710.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.663,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(CCOJ)"""),
)

species(
    label = 'CC=CC[CH]C[O](3228)',
    structure = SMILES('CC=CC[CH]C[O]'),
    E0 = (189.452,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,293.766,293.935,1732.7,4000],'cm^-1')),
        HinderedRotor(inertia=(0.121078,'amu*angstrom^2'), symmetry=1, barrier=(7.40925,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00195614,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.121114,'amu*angstrom^2'), symmetry=1, barrier=(7.41122,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.520729,'amu*angstrom^2'), symmetry=1, barrier=(31.9228,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.86022,0.0550888,-2.87413e-05,6.8352e-09,-6.44973e-13,22853.6,27.8179], Tmin=(100,'K'), Tmax=(2229.91,'K')), NASAPolynomial(coeffs=[13.6141,0.0340048,-1.45587e-05,2.59512e-09,-1.69611e-13,17611.5,-38.3143], Tmin=(2229.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(189.452,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCJCO) + radical(CCOJ)"""),
)

species(
    label = 'CC=CC1COC1(2195)',
    structure = SMILES('CC=CC1COC1'),
    E0 = (-60.0952,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.58778,0.0389444,3.90063e-05,-7.9205e-08,3.48317e-11,-7127.74,21.9632], Tmin=(100,'K'), Tmax=(903.006,'K')), NASAPolynomial(coeffs=[12.0252,0.0299731,-7.98934e-06,1.18846e-09,-7.70258e-14,-10532,-35.7387], Tmin=(903.006,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-60.0952,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Oxetane)"""),
)

species(
    label = 'CH2(T)(33)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'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=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CC=C[CH]C[O](3196)',
    structure = SMILES('CC=C[CH]C[O]'),
    E0 = (130.247,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,270.265,270.265,2427.11],'cm^-1')),
        HinderedRotor(inertia=(0.72913,'amu*angstrom^2'), symmetry=1, barrier=(37.7934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.244262,'amu*angstrom^2'), symmetry=1, barrier=(12.6611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.729134,'amu*angstrom^2'), symmetry=1, barrier=(37.7934,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.0696,0.0493634,-2.96613e-05,9.06393e-09,-1.23433e-12,15728.1,19.56], Tmin=(100,'K'), Tmax=(1440.07,'K')), NASAPolynomial(coeffs=[6.40474,0.0373219,-1.71186e-05,3.25743e-09,-2.26305e-13,14479.5,-2.93552], Tmin=(1440.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.247,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCOJ) + radical(C=CCJCO)"""),
)

species(
    label = 'O(20)',
    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 = '[CH2]C([CH2])C=CC(1205)',
    structure = SMILES('[CH2]C([CH2])C=CC'),
    E0 = (325.865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2027.57],'cm^-1')),
        HinderedRotor(inertia=(0.0746271,'amu*angstrom^2'), symmetry=1, barrier=(7.47935,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0745135,'amu*angstrom^2'), symmetry=1, barrier=(7.47764,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0746019,'amu*angstrom^2'), symmetry=1, barrier=(7.47912,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.707888,'amu*angstrom^2'), symmetry=1, barrier=(71.0139,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.34177,0.0519739,-1.97166e-05,-8.33045e-09,6.7951e-12,39294,26.2943], Tmin=(100,'K'), Tmax=(957.3,'K')), NASAPolynomial(coeffs=[9.84275,0.0314024,-1.09068e-05,1.84682e-09,-1.22715e-13,36981.5,-17.9248], Tmin=(957.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(325.865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

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 = '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"""),
)

transitionState(
    label = 'TS1',
    E0 = (186.66,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (225.153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (244.4,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (304.667,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (273.728,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (272.745,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (352.024,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (186.66,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (325.422,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (270.539,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (304.6,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (371.299,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (261.941,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (299.975,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (263.728,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (231.837,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (242.308,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (273.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (432.968,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (309.67,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (244.818,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (250.061,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (250.061,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (641.607,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (346.596,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (435.053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (194.945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (511.327,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (568.87,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['CH2O(35)', 'C=CC=CC(381)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['C[CH]C1CC1C[O](3254)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.68e+09,'s^-1'), n=0.84, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 338 used for R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cs2H
Exact match found for rate rule [R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['[CH2]C1COC1[CH]C(3207)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(8.65e+06,'s^-1'), n=1.3, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(19)', 'C=C(C=CC)C[O](3255)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4.88727,'m^3/(mol*s)'), n=1.9687, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 18 used for Cds-CdCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CdCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -8.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(19)', '[CH2]C(C=O)C=CC(3256)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.935, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2782 used for CO-CsH_O;HJ
Exact match found for rate rule [CO-CsH_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=CC=CC(381)', '[CH2][O](354)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00684716,'m^3/(mol*s)'), n=2.49, Ea=(21.946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CdH_Cds-HH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH3CHCH(79)', 'allyloxy(3029)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 432 used for Cds-CsH_Cds-HH;CdsJ-H
Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CH2O(35)', '[CH2]C=C[CH]C(377)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(225.36,'m^3/(mol*s)'), n=0.996465, Ea=(65.6505,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-HH_O;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from 62.1 to 65.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction9',
    reactants = ['CC=C[C](C)C[O](3257)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.307e+09,'s^-1'), n=1.31, Ea=(203.342,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 163 used for R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H
Exact match found for rate rule [R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C([CH]O)C=CC(3258)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4500,'s^-1'), n=2.62, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 322 used for R2H_S;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['CC=CC(C)[CH][O](3259)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(166690,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CC=[C]C(C)C[O](3260)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 204 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['[CH2][C](C=CC)CO(3261)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(111914,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C([C]=CC)CO(3262)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.286e+08,'s^-1'), n=1.323, Ea=(101.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSR;Cd_rad_out_Cd;XH_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C[C]=CC(C)C[O](3263)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]C(C=[C]C)CO(3264)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_single;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['C=C[CH]C(C)C[O](2184)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(121000,'s^-1'), n=1.9, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 92 used for R5H_SSMS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['[CH2]C=CC([CH2])CO(3265)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.32924e+07,'s^-1'), n=0.9625, Ea=(87.1318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6H;O_rad_out;Cs_H_out_2H] + [R6H_RSSMS;Y_rad_out;Cs_H_out_2H] for rate rule [R6H_RSSMS;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C=C[CH]C(377)', '[CH2][O](354)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(7.35017e+06,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['CC1[CH]C(C[O])C1(3266)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.61e+08,'s^-1'), n=0.96, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R4_Cs_RR_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['[CH2]C1[CH]C(C)OC1(3144)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(2.94e+07,'s^-1'), n=0.93, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['C=C(C=CC)CO(3267)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['CC=CC(C)C=O(3268)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['CH2(S)(40)', '[CH2]C(C=C)C[O](3269)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.97e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene;Cd_pri
Exact match found for rate rule [carbene;Cd_pri]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -3.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['CC=C[CH]CC[O](2185)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction26',
    reactants = ['CC=CC[CH]C[O](3228)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HH)CJ;CsJ;C] for rate rule [cCs(-HH)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]C(C=CC)C[O](2186)'],
    products = ['CC=CC1COC1(2195)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_2H;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction28',
    reactants = ['CH2(T)(33)', 'CC=C[CH]C[O](3196)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/OneDeC;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction29',
    reactants = ['O(20)', '[CH2]C([CH2])C=CC(1205)'],
    products = ['[CH2]C(C=CC)C[O](2186)'],
    transitionState = 'TS29',
    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/Cs;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."""),
)

network(
    label = '439',
    isomers = [
        '[CH2]C(C=CC)C[O](2186)',
    ],
    reactants = [
        ('CH2O(35)', 'C=CC=CC(381)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '439',
    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,
)

