species(
    label = '[CH2]C([CH2])C([O])C=C(12805)',
    structure = SMILES('[CH2]C([CH2])C([O])C=C'),
    E0 = (394.595,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3010,987.5,1337.5,450,1655,180,691.491,691.503],'cm^-1')),
        HinderedRotor(inertia=(0.0371361,'amu*angstrom^2'), symmetry=1, barrier=(12.6002,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.218081,'amu*angstrom^2'), symmetry=1, barrier=(73.9979,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.188078,'amu*angstrom^2'), symmetry=1, barrier=(4.32429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0051556,'amu*angstrom^2'), symmetry=1, barrier=(12.6002,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.762047,0.0625905,-3.34704e-05,-3.96873e-09,7.33263e-12,47583.2,31.8543], Tmin=(100,'K'), Tmax=(949.086,'K')), NASAPolynomial(coeffs=[14.1898,0.0265003,-8.83396e-06,1.48667e-09,-9.98439e-14,44111,-37.0896], Tmin=(949.086,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(394.595,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C=C(87)',
    structure = SMILES('[CH2]C=C'),
    E0 = (157.623,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.570287,'amu*angstrom^2'), symmetry=1, barrier=(32.8573,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (41.0718,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2161.77,'J/mol'), sigma=(4.85,'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=[3.3193,0.00566487,4.27449e-05,-5.78831e-08,2.21699e-11,18990.6,9.19646], Tmin=(100,'K'), Tmax=(951.999,'K')), NASAPolynomial(coeffs=[7.55715,0.0114811,-3.63952e-06,6.63584e-10,-4.95318e-14,17113.3,-16.6624], Tmin=(951.999,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.623,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P)"""),
)

species(
    label = 'C=CC=O(5269)',
    structure = SMILES('C=CC=O'),
    E0 = (-81.3387,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650],'cm^-1')),
        HinderedRotor(inertia=(0.873408,'amu*angstrom^2'), symmetry=1, barrier=(20.0814,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3136.31,'J/mol'), sigma=(5.14154,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.88 K, Pc=52.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.9738,0.0193269,-1.02836e-06,-7.40922e-09,2.6466e-12,-9743.32,12.1361], Tmin=(100,'K'), Tmax=(1315.19,'K')), NASAPolynomial(coeffs=[7.40832,0.0154746,-7.62321e-06,1.50372e-09,-1.06406e-13,-11743,-13.6408], Tmin=(1315.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-81.3387,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C([CH2])C1OC1[CH2](14100)',
    structure = SMILES('[CH2]C([CH2])C1OC1[CH2]'),
    E0 = (425.298,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.356182,0.076708,-7.24722e-05,3.7286e-08,-7.20984e-12,51324.8,31.3033], Tmin=(100,'K'), Tmax=(1529.8,'K')), NASAPolynomial(coeffs=[14.4371,0.0218199,-2.76121e-06,-1.86914e-11,1.82879e-14,48695.2,-40.1562], Tmin=(1529.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(425.298,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CJCO) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C1CC([CH2])C1[O](14101)',
    structure = SMILES('[CH2]C1CC([CH2])C1[O]'),
    E0 = (416.285,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39382,0.0401076,3.80038e-05,-8.14112e-08,3.56413e-11,50177.1,26.1058], Tmin=(100,'K'), Tmax=(931.214,'K')), NASAPolynomial(coeffs=[15.3622,0.0239489,-6.58847e-06,1.07108e-09,-7.57186e-14,45674.7,-50.4947], Tmin=(931.214,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(416.285,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'H(8)',
    structure = SMILES('[H]'),
    E0 = (211.805,'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-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25474.2,-0.444973], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = '[CH2]C(=C)C([O])C=C(14102)',
    structure = SMILES('[CH2]C(=C)C([O])C=C'),
    E0 = (253.722,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,364.218,766.58,770.423],'cm^-1')),
        HinderedRotor(inertia=(0.850207,'amu*angstrom^2'), symmetry=1, barrier=(19.5479,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0462056,'amu*angstrom^2'), symmetry=1, barrier=(19.5451,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.849813,'amu*angstrom^2'), symmetry=1, barrier=(19.5389,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.82802,0.058855,-2.73905e-05,-6.86563e-09,6.69323e-12,30639.3,27.4408], Tmin=(100,'K'), Tmax=(1045,'K')), NASAPolynomial(coeffs=[15.2455,0.0252585,-1.01561e-05,1.90974e-09,-1.35827e-13,26447.2,-48.3902], Tmin=(1045,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(253.722,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C([CH2])C(=O)C=C(14103)',
    structure = SMILES('[CH2]C([CH2])C(=O)C=C'),
    E0 = (239.57,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,375,552.5,462.5,1710,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.146731,'amu*angstrom^2'), symmetry=1, barrier=(3.37364,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147998,'amu*angstrom^2'), symmetry=1, barrier=(3.40277,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147554,'amu*angstrom^2'), symmetry=1, barrier=(3.39256,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.515888,'amu*angstrom^2'), symmetry=1, barrier=(11.8613,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.534258,0.0846949,-0.000126436,1.13289e-07,-4.09473e-11,28930.2,27.2939], Tmin=(100,'K'), Tmax=(803.695,'K')), NASAPolynomial(coeffs=[6.38637,0.0417363,-2.04424e-05,3.95183e-09,-2.75114e-13,28436.3,3.11904], Tmin=(803.695,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(239.57,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(CJC(C)C=O) + radical(CJC(C)C=O)"""),
)

species(
    label = 'CH2(T)(28)',
    structure = SMILES('[CH2]'),
    E0 = (381.37,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1066.91,2790.99,3622.37],'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=[4.01192,-0.000154979,3.26298e-06,-2.40422e-09,5.69497e-13,45867.7,0.5332], Tmin=(100,'K'), Tmax=(1104.58,'K')), NASAPolynomial(coeffs=[3.14983,0.00296674,-9.76056e-07,1.54115e-10,-9.50338e-15,46058.1,4.77808], Tmin=(1104.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(381.37,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'C=CC([O])C=C(12632)',
    structure = SMILES('C=CC([O])C=C'),
    E0 = (141.277,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,425,427.323,428.219],'cm^-1')),
        HinderedRotor(inertia=(0.118855,'amu*angstrom^2'), symmetry=1, barrier=(15.2985,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.1175,'amu*angstrom^2'), symmetry=1, barrier=(15.3054,'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=[1.67575,0.0413101,-5.31841e-06,-2.05558e-08,1.00165e-11,17083.9,23.3606], Tmin=(100,'K'), Tmax=(1037.85,'K')), NASAPolynomial(coeffs=[12.0341,0.0227063,-9.2422e-06,1.75683e-09,-1.25879e-13,13785.7,-32.5286], Tmin=(1037.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(141.277,'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)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C=C[O](5266)',
    structure = SMILES('[CH2]C=C[O]'),
    E0 = (90.2929,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(1.57685,'amu*angstrom^2'), symmetry=1, barrier=(36.2549,'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=[2.69019,0.0144913,4.15491e-05,-7.27602e-08,3.14101e-11,10920.2,13.4175], Tmin=(100,'K'), Tmax=(922.751,'K')), NASAPolynomial(coeffs=[14.044,0.00224417,1.35973e-06,-3.04875e-10,1.62832e-14,7250.86,-48.974], Tmin=(922.751,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(90.2929,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(C=COJ)"""),
)

species(
    label = '[CH2][CH][CH2](6136)',
    structure = SMILES('[CH2][CH][CH2]'),
    E0 = (484.293,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.00132719,'amu*angstrom^2'), symmetry=1, barrier=(2.41051,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00132749,'amu*angstrom^2'), symmetry=1, barrier=(2.41088,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (41.0718,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.34321,0.013802,2.16426e-06,-5.76329e-09,1.61332e-12,58271,14.955], Tmin=(100,'K'), Tmax=(1447.11,'K')), NASAPolynomial(coeffs=[4.39505,0.0167645,-6.99091e-06,1.25741e-09,-8.38108e-14,57351.9,7.36811], Tmin=(1447.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(484.293,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(CCJC) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C(64)',
    structure = SMILES('[CH]=C'),
    E0 = (289.245,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,826.012,826.012,3240.27],'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=[3.90671,-0.00406241,3.8678e-05,-4.62976e-08,1.729e-11,34797.2,6.09789], Tmin=(100,'K'), Tmax=(931.962,'K')), NASAPolynomial(coeffs=[5.44797,0.00498356,-1.08821e-06,1.79837e-10,-1.45096e-14,33829.8,-4.87808], Tmin=(931.962,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(289.245,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C([CH2])C=O(6124)',
    structure = SMILES('[CH2]C([CH2])C=O'),
    E0 = (188.158,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.235764,'amu*angstrom^2'), symmetry=1, barrier=(5.42068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.235141,'amu*angstrom^2'), symmetry=1, barrier=(5.40636,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.526268,'amu*angstrom^2'), symmetry=1, barrier=(12.0999,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.64923,0.0560988,-7.86058e-05,6.57621e-08,-2.23429e-11,22710.5,19.9459], Tmin=(100,'K'), Tmax=(819.334,'K')), NASAPolynomial(coeffs=[6.60175,0.0257593,-1.17819e-05,2.21158e-09,-1.51531e-13,22105.8,-1.6983], Tmin=(819.334,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.158,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJC(C)C=O) + radical(CJC(C)C=O)"""),
)

species(
    label = '[CH2][C](C)C([O])C=C(13087)',
    structure = SMILES('[CH2][C](C)C([O])C=C'),
    E0 = (342.087,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([360,370,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,180,180,1027.15],'cm^-1')),
        HinderedRotor(inertia=(0.00314114,'amu*angstrom^2'), symmetry=1, barrier=(2.31997,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0201954,'amu*angstrom^2'), symmetry=1, barrier=(14.7663,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.645012,'amu*angstrom^2'), symmetry=1, barrier=(14.8301,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.12655,'amu*angstrom^2'), symmetry=1, barrier=(92.8564,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.993707,0.0545183,-1.05604e-05,-2.49194e-08,1.34744e-11,41262,30.1294], Tmin=(100,'K'), Tmax=(987.831,'K')), NASAPolynomial(coeffs=[14.0571,0.0279582,-1.02221e-05,1.84233e-09,-1.29136e-13,37396.1,-39.2382], Tmin=(987.831,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(342.087,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCJ(C)CO) + radical(CC(C)OJ) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C=C(O)C([CH2])[CH2](14104)',
    structure = SMILES('[CH2]C=C(O)C([CH2])[CH2]'),
    E0 = (262.806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.70468,0.0802958,-7.50109e-05,3.54396e-08,-6.29781e-12,31797.5,33.9931], Tmin=(100,'K'), Tmax=(1613.16,'K')), NASAPolynomial(coeffs=[19.5277,0.016236,-2.52776e-06,1.46493e-10,-9.61616e-16,27077.4,-67.6891], Tmin=(1613.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(262.806,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C=C([O])C([CH2])C(13088)',
    structure = SMILES('[CH2]C=C([O])C([CH2])C'),
    E0 = (195.528,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,394.274,397.796],'cm^-1')),
        HinderedRotor(inertia=(0.0010614,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.001044,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0790846,'amu*angstrom^2'), symmetry=1, barrier=(8.40764,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.279958,'amu*angstrom^2'), symmetry=1, barrier=(28.8231,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.699308,0.0624215,-2.82843e-05,-1.29011e-08,1.14097e-11,23644.8,29.351], Tmin=(100,'K'), Tmax=(936.458,'K')), NASAPolynomial(coeffs=[15.6006,0.0241232,-7.54592e-06,1.2435e-09,-8.38124e-14,19742.3,-47.496], Tmin=(936.458,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(195.528,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Isobutyl) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C]([CH2])C(O)C=C(14105)',
    structure = SMILES('[CH2][C]([CH2])C(O)C=C'),
    E0 = (316.808,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.877269,0.0598618,-2.77846e-05,-8.95353e-09,8.95226e-12,38223.6,31.8278], Tmin=(100,'K'), Tmax=(945.617,'K')), NASAPolynomial(coeffs=[13.7665,0.0266243,-8.82358e-06,1.48165e-09,-9.95166e-14,34834.4,-34.6661], Tmin=(945.617,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(316.808,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(CCJ(C)CO) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C([CH2])C(O)[C]=C(14106)',
    structure = SMILES('[CH2]C([CH2])C(O)[C]=C'),
    E0 = (402.076,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2950,3100,1380,975,1025,1650,3615,1277.5,1000,1685,370,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,435.848,2021.89],'cm^-1')),
        HinderedRotor(inertia=(0.06962,'amu*angstrom^2'), symmetry=1, barrier=(9.25048,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0681715,'amu*angstrom^2'), symmetry=1, barrier=(9.19838,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0672189,'amu*angstrom^2'), symmetry=1, barrier=(9.26496,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000894746,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.522598,'amu*angstrom^2'), symmetry=1, barrier=(72.1474,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.471104,0.0723196,-6.81821e-05,3.55797e-08,-7.47937e-12,48490.1,33.5628], Tmin=(100,'K'), Tmax=(1153.67,'K')), NASAPolynomial(coeffs=[13.5471,0.0269817,-9.2323e-06,1.51378e-09,-9.71143e-14,45473.1,-31.39], Tmin=(1153.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(402.076,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(C)C([O])[C]=C(13089)',
    structure = SMILES('[CH2]C(C)C([O])[C]=C'),
    E0 = (427.354,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.000184687,'amu*angstrom^2'), symmetry=1, barrier=(2.09694,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0569979,'amu*angstrom^2'), symmetry=1, barrier=(18.9089,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.822538,'amu*angstrom^2'), symmetry=1, barrier=(18.9118,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.30494,'amu*angstrom^2'), symmetry=1, barrier=(101.38,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.474143,0.0681588,-5.43555e-05,2.2942e-08,-3.9065e-12,51533.6,32.2814], Tmin=(100,'K'), Tmax=(1403.13,'K')), NASAPolynomial(coeffs=[15.2075,0.0261572,-9.45395e-06,1.60788e-09,-1.0532e-13,47399.1,-43.7889], Tmin=(1403.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(427.354,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CC(O)C([CH2])[CH2](14107)',
    structure = SMILES('[CH]=CC(O)C([CH2])[CH2]'),
    E0 = (411.33,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,334.815],'cm^-1')),
        HinderedRotor(inertia=(0.00150802,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00150612,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0718407,'amu*angstrom^2'), symmetry=1, barrier=(5.69378,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0717336,'amu*angstrom^2'), symmetry=1, barrier=(5.70006,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00079,'amu*angstrom^2'), symmetry=1, barrier=(79.5764,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.227234,0.0736022,-6.81359e-05,3.39386e-08,-6.70021e-12,49615.4,34.3695], Tmin=(100,'K'), Tmax=(1273.54,'K')), NASAPolynomial(coeffs=[15.6976,0.0234608,-7.25125e-06,1.11061e-09,-6.82007e-14,45800.8,-43.5129], Tmin=(1273.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(411.33,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC([O])C([CH2])C(13090)',
    structure = SMILES('[CH]=CC([O])C([CH2])C'),
    E0 = (436.609,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,180,669.825],'cm^-1')),
        HinderedRotor(inertia=(0.179366,'amu*angstrom^2'), symmetry=1, barrier=(4.12398,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.175025,'amu*angstrom^2'), symmetry=1, barrier=(4.02418,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0560467,'amu*angstrom^2'), symmetry=1, barrier=(17.2225,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0524044,'amu*angstrom^2'), symmetry=1, barrier=(17.2001,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.632425,0.0648751,-3.91949e-05,2.96654e-09,4.13745e-12,52641.2,31.634], Tmin=(100,'K'), Tmax=(1003.67,'K')), NASAPolynomial(coeffs=[14.8465,0.0266915,-9.72509e-06,1.72212e-09,-1.18425e-13,48857.9,-41.626], Tmin=(1003.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(436.609,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = '[CH2][C]([CH2])C([O])C=C(14108)',
    structure = SMILES('[CH2][C]([CH2])C([O])C=C'),
    E0 = (547.169,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,360,370,350,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3010,987.5,1337.5,450,1655,402.646,402.677,402.721],'cm^-1')),
        HinderedRotor(inertia=(0.0010397,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00103973,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00103977,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00103974,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03559,0.0559221,-2.20741e-05,-1.37248e-08,1.04401e-11,65924.4,31.0676], Tmin=(100,'K'), Tmax=(948.46,'K')), NASAPolynomial(coeffs=[13.7126,0.0248125,-8.22705e-06,1.39167e-09,-9.43263e-14,62514.2,-34.7214], Tmin=(948.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(547.169,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCJ(C)CO) + radical(Isobutyl) + radical(CC(C)OJ) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C([CH2])[CH][O](6289)',
    structure = SMILES('[CH2]C([CH2])[CH][O]'),
    E0 = (502.995,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1350.5,1350.82],'cm^-1')),
        HinderedRotor(inertia=(0.114514,'amu*angstrom^2'), symmetry=1, barrier=(2.63291,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.114861,'amu*angstrom^2'), symmetry=1, barrier=(2.64089,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.115183,'amu*angstrom^2'), symmetry=1, barrier=(2.64829,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.82652,0.0538166,-7.94154e-05,6.96643e-08,-2.34631e-11,60568.9,23.1098], Tmin=(100,'K'), Tmax=(920.199,'K')), NASAPolynomial(coeffs=[4.45103,0.02707,-1.08135e-05,1.84966e-09,-1.17953e-13,60735.3,14.1949], Tmin=(920.199,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(502.995,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CCOJ) + radical(CCsJOH) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C=C([O])C([CH2])[CH2](14109)',
    structure = SMILES('[CH2]C=C([O])C([CH2])[CH2]'),
    E0 = (400.611,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3020,3040,3060,3080,3100,415,440,465,780,815,850,1435,1455,1475,900,1000,1100,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,3382.79,3382.79],'cm^-1')),
        HinderedRotor(inertia=(0.468181,'amu*angstrom^2'), symmetry=1, barrier=(82.6936,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.468106,'amu*angstrom^2'), symmetry=1, barrier=(82.692,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.46801,'amu*angstrom^2'), symmetry=1, barrier=(82.6931,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.75666,'amu*angstrom^2'), symmetry=1, barrier=(17.3971,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0943342,0.0714083,-6.61395e-05,3.22646e-08,-6.06012e-12,48335.3,32.6131], Tmin=(100,'K'), Tmax=(1472.12,'K')), NASAPolynomial(coeffs=[16.3866,0.0189518,-4.34676e-06,5.02967e-10,-2.46572e-14,44425.7,-49.2745], Tmin=(1472.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(400.611,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Isobutyl) + radical(Isobutyl) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]C([CH2])C([O])[C]=C(14110)',
    structure = SMILES('[CH2]C([CH2])C([O])[C]=C'),
    E0 = (632.437,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,342.784,342.808,342.818],'cm^-1')),
        HinderedRotor(inertia=(0.972513,'amu*angstrom^2'), symmetry=1, barrier=(81.0947,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00143421,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.31736e-05,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.97244,'amu*angstrom^2'), symmetry=1, barrier=(81.0956,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.5983,0.0687351,-6.36527e-05,3.22455e-08,-6.56092e-12,76192.2,32.915], Tmin=(100,'K'), Tmax=(1191.99,'K')), NASAPolynomial(coeffs=[13.6634,0.0248919,-8.48001e-06,1.38779e-09,-8.89867e-14,73077.5,-32.4109], Tmin=(1191.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(632.437,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(CC(C)OJ) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=CC([O])C([CH2])[CH2](14111)',
    structure = SMILES('[CH]=CC([O])C([CH2])[CH2]'),
    E0 = (641.691,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3120,650,792.5,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3010,987.5,1337.5,450,1655,753.228,3572.91],'cm^-1')),
        HinderedRotor(inertia=(0.65245,'amu*angstrom^2'), symmetry=1, barrier=(15.0011,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00545916,'amu*angstrom^2'), symmetry=1, barrier=(2.21309,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.64471,'amu*angstrom^2'), symmetry=1, barrier=(83.799,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.64637,'amu*angstrom^2'), symmetry=1, barrier=(83.8373,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.33989,0.0701687,-6.40515e-05,3.10832e-08,-5.9508e-12,77318.1,33.7753], Tmin=(100,'K'), Tmax=(1334.7,'K')), NASAPolynomial(coeffs=[15.8225,0.0213623,-6.49653e-06,9.84503e-10,-6.00917e-14,73399.5,-44.5864], Tmin=(1334.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(641.691,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(CC(C)OJ) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C([CH2])C1[CH]CO1(14112)',
    structure = SMILES('[CH2]C([CH2])C1[CH]CO1'),
    E0 = (420.722,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49086,0.0422429,2.99604e-05,-7.96907e-08,3.94762e-11,50704.1,27.9653], Tmin=(100,'K'), Tmax=(848.199,'K')), NASAPolynomial(coeffs=[14.1737,0.0214636,-2.31712e-06,-6.90961e-11,1.79734e-14,47148.6,-39.4103], Tmin=(848.199,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(420.722,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'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) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C1CC[CH]C1[O](14113)',
    structure = SMILES('[CH2]C1CC[CH]C1[O]'),
    E0 = (338.379,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.86908,0.0249558,7.99202e-05,-1.23814e-07,5.02712e-11,40794.4,26.9727], Tmin=(100,'K'), Tmax=(935.907,'K')), NASAPolynomial(coeffs=[15.4391,0.0227302,-5.89906e-06,9.88712e-10,-7.41746e-14,35811.8,-50.645], Tmin=(935.907,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(338.379,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopentane) + radical(Isobutyl) + radical(CCJCO) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=CC([O])C(=C)C(13076)',
    structure = SMILES('C=CC([O])C(=C)C'),
    E0 = (102.222,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,305.856,305.874,305.887],'cm^-1')),
        HinderedRotor(inertia=(0.00180199,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.229111,'amu*angstrom^2'), symmetry=1, barrier=(15.2121,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.229143,'amu*angstrom^2'), symmetry=1, barrier=(15.2122,'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=[0.74711,0.0621759,-3.82005e-05,8.47504e-09,2.59861e-13,12419.4,28.1522], Tmin=(100,'K'), Tmax=(1203.84,'K')), NASAPolynomial(coeffs=[14.2703,0.0291961,-1.20014e-05,2.21458e-09,-1.52915e-13,8297.23,-43.1956], Tmin=(1203.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(102.222,'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)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C(=C)C(O)C=C(14114)',
    structure = SMILES('[CH2]C(=C)C(O)C=C'),
    E0 = (23.3607,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.657256,0.0629412,-3.36099e-05,-1.44424e-09,4.93388e-12,2939.09,28.2456], Tmin=(100,'K'), Tmax=(1052.98,'K')), NASAPolynomial(coeffs=[15.3657,0.0269594,-1.06895e-05,1.98496e-09,-1.39801e-13,-1261.23,-48.71], Tmin=(1052.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(23.3607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C(C)C(=O)C=C(13077)',
    structure = SMILES('[CH2]C(C)C(=O)C=C'),
    E0 = (29.0594,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,375,552.5,462.5,1710,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,260.7,260.703],'cm^-1')),
        HinderedRotor(inertia=(0.00248027,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153022,'amu*angstrom^2'), symmetry=1, barrier=(7.38019,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153018,'amu*angstrom^2'), symmetry=1, barrier=(7.38022,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153022,'amu*angstrom^2'), symmetry=1, barrier=(7.38019,'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=[1.56643,0.0631708,-3.25069e-05,-4.18032e-08,5.46129e-11,3572.95,24.0781], Tmin=(100,'K'), Tmax=(486.331,'K')), NASAPolynomial(coeffs=[5.48411,0.0453207,-2.178e-05,4.25822e-09,-3.01897e-13,3021.93,6.25425], Tmin=(486.331,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.0594,'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-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(CJC(C)C=O)"""),
)

species(
    label = '[CH2]C[C]([O])C([CH2])[CH2](11863)',
    structure = SMILES('[CH2]C[C]([O])C([CH2])[CH2]'),
    E0 = (652.37,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3020,3040,3060,3080,3100,415,440,465,780,815,850,1435,1455,1475,900,1000,1100,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,360,370,350,238.258,873.38,1806.78],'cm^-1')),
        HinderedRotor(inertia=(0.103323,'amu*angstrom^2'), symmetry=1, barrier=(3.37138,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103323,'amu*angstrom^2'), symmetry=1, barrier=(3.37138,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103323,'amu*angstrom^2'), symmetry=1, barrier=(3.37138,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103323,'amu*angstrom^2'), symmetry=1, barrier=(3.37138,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103323,'amu*angstrom^2'), symmetry=1, barrier=(3.37138,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 6,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.662136,0.0780079,-8.16324e-05,4.06205e-08,-3.49087e-12,78578.2,32.0789], Tmin=(100,'K'), Tmax=(674.806,'K')), NASAPolynomial(coeffs=[10.363,0.0338541,-1.31587e-05,2.28884e-09,-1.5085e-13,76965,-13.1587], Tmin=(674.806,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(652.37,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(C2CsJOH) + radical(RCCJ) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]CC([O])[C]([CH2])[CH2](14115)',
    structure = SMILES('[CH2]CC([O])[C]([CH2])[CH2]'),
    E0 = (628.316,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3020,3040,3060,3080,3100,415,440,465,780,815,850,1435,1455,1475,900,1000,1100,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,360,370,350,244.326,856.888,1954.6],'cm^-1')),
        HinderedRotor(inertia=(0.0973504,'amu*angstrom^2'), symmetry=1, barrier=(3.30984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0973504,'amu*angstrom^2'), symmetry=1, barrier=(3.30984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0973504,'amu*angstrom^2'), symmetry=1, barrier=(3.30984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0973504,'amu*angstrom^2'), symmetry=1, barrier=(3.30984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0973504,'amu*angstrom^2'), symmetry=1, barrier=(3.30984,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 6,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.625418,0.0687184,-5.81315e-05,2.76496e-08,-5.40114e-12,75695.1,32.9429], Tmin=(100,'K'), Tmax=(1223.23,'K')), NASAPolynomial(coeffs=[12.4575,0.0300273,-1.06861e-05,1.79166e-09,-1.16389e-13,72800.4,-26.5241], Tmin=(1223.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(628.316,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CCJ(C)CO) + radical(Isobutyl) + radical(CC(C)OJ) + radical(RCCJ)"""),
)

species(
    label = '[CH2][C]([CH2])C([O])[CH]C(14116)',
    structure = SMILES('[CH2][C]([CH2])C([O])[CH]C'),
    E0 = (622.972,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,360,370,350,302.146,926.584,2141.93],'cm^-1')),
        HinderedRotor(inertia=(0.0790445,'amu*angstrom^2'), symmetry=1, barrier=(3.25701,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0790445,'amu*angstrom^2'), symmetry=1, barrier=(3.25701,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0790445,'amu*angstrom^2'), symmetry=1, barrier=(3.25701,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0790445,'amu*angstrom^2'), symmetry=1, barrier=(3.25701,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0790445,'amu*angstrom^2'), symmetry=1, barrier=(3.25701,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 6,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.865972,0.0617992,-3.57399e-05,1.80426e-09,4.51975e-12,75045.5,32.7894], Tmin=(100,'K'), Tmax=(955.818,'K')), NASAPolynomial(coeffs=[12.5626,0.0291323,-1.00271e-05,1.69251e-09,-1.12597e-13,72065.7,-27.0023], Tmin=(955.818,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(622.972,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Isobutyl) + radical(CCJ(C)CO) + radical(CCJCO)"""),
)

species(
    label = '[CH2][CH]CC([O])C=C(12801)',
    structure = SMILES('[CH2][CH]CC([O])C=C'),
    E0 = (393.164,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,335.453,1351.14,1360.57,1364.23],'cm^-1')),
        HinderedRotor(inertia=(0.0915869,'amu*angstrom^2'), symmetry=1, barrier=(7.3102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0888427,'amu*angstrom^2'), symmetry=1, barrier=(7.30888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00210686,'amu*angstrom^2'), symmetry=1, barrier=(0.171365,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.232374,'amu*angstrom^2'), symmetry=1, barrier=(18.5645,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.11089,0.0607652,-4.15362e-05,1.4774e-08,-2.19158e-12,47392.6,32.5333], Tmin=(100,'K'), Tmax=(1523.24,'K')), NASAPolynomial(coeffs=[12.028,0.032097,-1.33054e-05,2.41832e-09,-1.63715e-13,44066.8,-24.7298], Tmin=(1523.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(393.164,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(RCCJ) + radical(RCCJC)"""),
)

species(
    label = 'C=CC([O])C1CC1(14117)',
    structure = SMILES('C=CC([O])C1CC1'),
    E0 = (147.027,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.35936,0.0379511,4.60947e-05,-8.9197e-08,3.7237e-11,17796.5,26.3937], Tmin=(100,'K'), Tmax=(965.017,'K')), NASAPolynomial(coeffs=[17.0621,0.022698,-7.65859e-06,1.45127e-09,-1.09982e-13,12445.3,-60.8268], Tmin=(965.017,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(147.027,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C1COC1C=C(12811)',
    structure = SMILES('[CH2]C1COC1C=C'),
    E0 = (143.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.59541,0.03536,5.30461e-05,-1.02418e-07,4.6016e-11,17324.2,24.6882], Tmin=(100,'K'), Tmax=(886.078,'K')), NASAPolynomial(coeffs=[15.3445,0.0208256,-2.81533e-06,1.51337e-10,-4.35788e-15,13021.7,-50.5097], Tmin=(886.078,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(Isobutyl)"""),
)

species(
    label = '[CH2][CH]C([O])C=C(12981)',
    structure = SMILES('[CH2][CH]C([O])C=C'),
    E0 = (422.4,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3010,987.5,1337.5,450,1655,428.867,429.171,429.371],'cm^-1')),
        HinderedRotor(inertia=(0.000918941,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000913486,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000914092,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.60895,0.0422577,-5.68633e-06,-2.30486e-08,1.17467e-11,50898.2,28.2634], Tmin=(100,'K'), Tmax=(1004.13,'K')), NASAPolynomial(coeffs=[12.9323,0.0204273,-7.84702e-06,1.47165e-09,-1.05826e-13,47450.7,-32.2553], Tmin=(1004.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(422.4,'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)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

species(
    label = 'O(T)(63)',
    structure = SMILES('[O]'),
    E0 = (243.034,'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-24,29230.2,4.09104], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29230.2,4.09104], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.034,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O(T)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = '[CH2]C=CC([CH2])[CH2](6304)',
    structure = SMILES('[CH2]C=CC([CH2])[CH2]'),
    E0 = (477.364,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3020,3040,3060,3080,3100,415,440,465,780,815,850,1435,1455,1475,900,1000,1100,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,397.355],'cm^-1')),
        HinderedRotor(inertia=(0.00106789,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.638551,'amu*angstrom^2'), symmetry=1, barrier=(72.6915,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00318697,'amu*angstrom^2'), symmetry=1, barrier=(7.6409,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.642647,'amu*angstrom^2'), symmetry=1, barrier=(72.6892,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.1357,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36913,0.0491307,-9.81018e-06,-2.3684e-08,1.37807e-11,57516.4,26.4779], Tmin=(100,'K'), Tmax=(924.202,'K')), NASAPolynomial(coeffs=[11.9922,0.0255949,-8.03368e-06,1.30778e-09,-8.67286e-14,54594.4,-29.1199], Tmin=(924.202,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(477.364,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'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(Allyl_P) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH]C([CH2])C([O])C=C(14118)',
    structure = SMILES('[CH]C([CH2])C([O])C=C'),
    E0 = (637.728,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3010,987.5,1337.5,450,1655,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.666634,0.0642604,-4.15631e-05,4.67539e-09,3.89981e-12,76829,32.112], Tmin=(100,'K'), Tmax=(991.741,'K')), NASAPolynomial(coeffs=[15.384,0.0236453,-8.48411e-06,1.49713e-09,-1.03208e-13,72988,-43.4161], Tmin=(991.741,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(637.728,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(CCJ2_triplet) + radical(Isobutyl)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.64289,'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="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-8.64289,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: primaryThermoLibrary"""),
)

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 = 'He',
    structure = SMILES('[He]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (4.0026,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(84.8076,'J/mol'), sigma=(2.576,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], 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="""He""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'Ar',
    structure = SMILES('[Ar]'),
    E0 = (-6.19738,'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=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], 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="""Ar""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (394.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (502.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (465.681,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (476.815,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (483.592,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (522.647,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (394.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (422.2,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (535.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (536.083,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (557.167,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (512.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (469.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (544.053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (471.663,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (455.639,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (469.649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (574.585,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (758.974,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (792.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (612.415,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (844.241,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (853.496,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (527.105,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (509.237,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (417.456,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (457.995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (457.995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (674.671,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (691.717,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (647.945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (551.913,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (402.684,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (402.879,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (838.086,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (884.245,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (849.532,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C=C(87)', 'C=CC=O(5269)'],
    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([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C([CH2])C1OC1[CH2](14100)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(108.156,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_2H_pri;radadd_intra] for rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C1CC([CH2])C1[O](14101)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.04e+10,'s^-1'), n=0.21, Ea=(71.0862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 156 used for R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H
Exact match found for rate rule [R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(8)', '[CH2]C(=C)C([O])C=C(14102)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(170.395,'m^3/(mol*s)'), n=1.5621, Ea=(11.2886,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(8)', '[CH2]C([CH2])C(=O)C=C(14103)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.97e+07,'cm^3/(mol*s)'), n=1.88, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2826 used for CO-CdCs_O;HJ
Exact match found for rate rule [CO-CdCs_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH2(T)(28)', 'C=CC([O])C=C(12632)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(8.34e+07,'cm^3/(mol*s)'), n=1.64, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;Y_1centerbirad] for rate rule [Cds-CsH_Cds-HH;CH2_triplet]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from -5.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]C=C(87)', '[CH2]C=C[O](5266)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00179511,'m^3/(mol*s)'), n=2.50446, Ea=(146.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from 142.9 to 146.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=CC=O(5269)', '[CH2][CH][CH2](6136)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS8',
    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="""Estimated using template [CO-CdH_O;YJ] for rate rule [CO-CdH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=C(64)', '[CH2]C([CH2])C=O(6124)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2339.95,'m^3/(mol*s)'), n=0.573452, Ea=(58.2237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CJ] for rate rule [CO-CsH_O;CdsJ-H]
Euclidian distance = 2.82842712475
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2][C](C)C([O])C=C(13087)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(34962.3,'s^-1'), n=2.56136, Ea=(141.488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C=C(O)C([CH2])[CH2](14104)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.52488e+09,'s^-1'), n=1.21745, Ea=(162.572,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cd] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cd]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C=C([O])C([CH2])C(13088)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2][C]([CH2])C(O)C=C(14105)'],
    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([CH2])C(O)[C]=C(14106)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['[CH2]C(C)C([O])[C]=C(13089)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CC(O)C([CH2])[CH2](14107)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=CC([O])C([CH2])C(13090)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS17',
    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;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C=C[O](5266)', '[CH2][CH][CH2](6136)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.9789e+07,'m^3/(mol*s)'), n=-0.126319, 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 -15.6 to -15.6 kJ/mol.
Ea raised from -15.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['H(8)', '[CH2][C]([CH2])C([O])C=C(14108)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(4.34078e+06,'m^3/(mol*s)'), n=0.278577, 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 = 'reaction20',
    reactants = ['[CH]=C(64)', '[CH2]C([CH2])[CH][O](6289)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['H(8)', '[CH2]C=C([O])C([CH2])[CH2](14109)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(4.34078e+06,'m^3/(mol*s)'), n=0.278577, 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 = 'reaction22',
    reactants = ['H(8)', '[CH2]C([CH2])C([O])[C]=C(14110)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['H(8)', '[CH]=CC([O])C([CH2])[CH2](14111)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS23',
    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 = 'reaction24',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C([CH2])C1[CH]CO1(14112)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.15968e+08,'s^-1'), n=1.10215, Ea=(132.51,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_pri_2H;radadd_intra] for rate rule [R4_S_D;doublebond_intra_pri_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C1CC[CH]C1[O](14113)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.24e+09,'s^-1'), n=0.63, Ea=(114.642,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 3 used for R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['C=CC([O])C(=C)C(13076)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C(=C)C(O)C=C(14114)'],
    transitionState = 'TS27',
    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 = 'reaction28',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C(C)C(=O)C=C(13077)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['[CH2]C[C]([O])C([CH2])[CH2](11863)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(4.48818e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]CC([O])[C]([CH2])[CH2](14115)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS30',
    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 = 'reaction31',
    reactants = ['[CH2][C]([CH2])C([O])[CH]C(14116)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.54267e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2][CH]CC([O])C=C(12801)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2.66e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCsCJ;CsJ-HH;C]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['C=CC([O])C1CC1(14117)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C1COC1C=C(12811)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(3.24e+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
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction35',
    reactants = ['CH2(T)(28)', '[CH2][CH]C([O])C=C(12981)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1.14854e+06,'m^3/(mol*s)'), n=0.575199, Ea=(34.3157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction36',
    reactants = ['O(T)(63)', '[CH2]C=CC([CH2])[CH2](6304)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(93609.6,'m^3/(mol*s)'), n=1.13083, Ea=(163.847,'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/H/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction37',
    reactants = ['H(8)', '[CH]C([CH2])C([O])C=C(14118)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS37',
    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"""),
)

network(
    label = '3566',
    isomers = [
        '[CH2]C([CH2])C([O])C=C(12805)',
    ],
    reactants = [
        ('[CH2]C=C(87)', 'C=CC=O(5269)'),
    ],
    bathGas = {
        'N2': 0.25,
        'Ne': 0.25,
        'He': 0.25,
        'Ar': 0.25,
    },
)

pressureDependence(
    label = '3566',
    Tmin = (1200,'K'),
    Tmax = (1500,'K'),
    Tcount = 10,
    Tlist = ([1201.48,1213.22,1236.21,1269.31,1310.55,1356.92,1404.16,1447.02,1479.84,1497.7],'K'),
    Pmin = (1,'atm'),
    Pmax = (10,'atm'),
    Pcount = 10,
    Plist = ([1.02771,1.14872,1.41959,1.89986,2.67608,3.83649,5.40396,7.23219,8.93758,9.98989],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)


6ff96c260c870f8f9312aeafab0e3b28c3e8fe6a
<mask token>

species(label='[CH2]C([CH2])C([O])C=C(12805)', structure=SMILES(
    '[CH2]C([CH2])C([O])C=C'), E0=(394.595, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3033.33, 3066.67, 3100, 415, 465,
    780, 850, 1435, 1475, 900, 1100, 2950, 3100, 1380, 975, 1025, 1650, 
    1380, 1383.33, 1386.67, 1390, 370, 373.333, 376.667, 380, 2800, 3000, 
    430, 440, 3010, 987.5, 1337.5, 450, 1655, 180, 691.491, 691.503],
    'cm^-1')), HinderedRotor(inertia=(0.0371361, 'amu*angstrom^2'),
    symmetry=1, barrier=(12.6002, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.218081, 'amu*angstrom^2'), symmetry=1, barrier
    =(73.9979, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.188078, 'amu*angstrom^2'), symmetry=1, barrier=(4.32429, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0051556,
    'amu*angstrom^2'), symmetry=1, barrier=(12.6002, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=4, opticalIsomers=1,
    molecularWeight=(97.1351, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.762047, 0.0625905, -
    3.34704e-05, -3.96873e-09, 7.33263e-12, 47583.2, 31.8543], Tmin=(100,
    'K'), Tmax=(949.086, 'K')), NASAPolynomial(coeffs=[14.1898, 0.0265003, 
    -8.83396e-06, 1.48667e-09, -9.98439e-14, 44111, -37.0896], Tmin=(
    949.086, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(394.595, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(365.837,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(CC(C)OJ)'
    ))
species(label='[CH2]C=C(87)', structure=SMILES('[CH2]C=C'), E0=(157.623,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3100, 1380, 
    975, 1025, 1650, 3010, 987.5, 1337.5, 450, 1655, 3000, 3100, 440, 815, 
    1455, 1000], 'cm^-1')), HinderedRotor(inertia=(0.570287,
    'amu*angstrom^2'), symmetry=1, barrier=(32.8573, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=2, opticalIsomers=1,
    molecularWeight=(41.0718, 'amu'), collisionModel=TransportData(
    shapeIndex=2, epsilon=(2161.77, 'J/mol'), sigma=(4.85, '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=[3.3193, 0.00566487, 
    4.27449e-05, -5.78831e-08, 2.21699e-11, 18990.6, 9.19646], Tmin=(100,
    'K'), Tmax=(951.999, 'K')), NASAPolynomial(coeffs=[7.55715, 0.0114811, 
    -3.63952e-06, 6.63584e-10, -4.95318e-14, 17113.3, -16.6624], Tmin=(
    951.999, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(157.623, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(178.761,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P)'
    ))
species(label='C=CC=O(5269)', structure=SMILES('C=CC=O'), E0=(-81.3387,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2782.5, 750, 1395, 
    475, 1775, 1000, 3010, 987.5, 1337.5, 450, 1655, 2950, 3100, 1380, 975,
    1025, 1650], 'cm^-1')), HinderedRotor(inertia=(0.873408,
    'amu*angstrom^2'), symmetry=1, barrier=(20.0814, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(56.0633, 'amu'), collisionModel=TransportData(
    shapeIndex=2, epsilon=(3136.31, 'J/mol'), sigma=(5.14154, 'angstroms'),
    dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'),
    rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with Tc=489.88 K, Pc=52.36 bar (from Joback method)'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [2.9738, 0.0193269, -1.02836e-06, -7.40922e-09, 2.6466e-12, -9743.32, 
    12.1361], Tmin=(100, 'K'), Tmax=(1315.19, 'K')), NASAPolynomial(coeffs=
    [7.40832, 0.0154746, -7.62321e-06, 1.50372e-09, -1.06406e-13, -11743, -
    13.6408], Tmin=(1315.19, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-81.3387, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(178.761, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cds-CdsHH)'
    ))
species(label='[CH2]C([CH2])C1OC1[CH2](14100)', structure=SMILES(
    '[CH2]C([CH2])C1OC1[CH2]'), E0=(425.298, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(97.1351, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.356182, 0.076708,
    -7.24722e-05, 3.7286e-08, -7.20984e-12, 51324.8, 31.3033], Tmin=(100,
    'K'), Tmax=(1529.8, 'K')), NASAPolynomial(coeffs=[14.4371, 0.0218199, -
    2.76121e-06, -1.86914e-11, 1.82879e-14, 48695.2, -40.1562], Tmin=(
    1529.8, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(425.298, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(365.837,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CJCO) + radical(Isobutyl) + radical(Isobutyl)'
    ))
species(label='[CH2]C1CC([CH2])C1[O](14101)', structure=SMILES(
    '[CH2]C1CC([CH2])C1[O]'), E0=(416.285, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(97.1351, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.39382, 0.0401076, 
    3.80038e-05, -8.14112e-08, 3.56413e-11, 50177.1, 26.1058], Tmin=(100,
    'K'), Tmax=(931.214, 'K')), NASAPolynomial(coeffs=[15.3622, 0.0239489, 
    -6.58847e-06, 1.07108e-09, -7.57186e-14, 45674.7, -50.4947], Tmin=(
    931.214, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(416.285, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(374.151,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Isobutyl)'
    ))
species(label='H(8)', structure=SMILES('[H]'), E0=(211.805, '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, 25474.2, -
    0.444973], Tmin=(100, 'K'), Tmax=(3459.6, 'K')), NASAPolynomial(coeffs=
    [2.5, 9.20456e-12, -3.58608e-15, 6.15199e-19, -3.92042e-23, 25474.2, -
    0.444973], Tmin=(3459.6, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(211.805, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'),
    CpInf=(20.7862, 'J/(mol*K)'), label='H', comment=
    'Thermo library: primaryThermoLibrary'))
species(label='[CH2]C(=C)C([O])C=C(14102)', structure=SMILES(
    '[CH2]C(=C)C([O])C=C'), E0=(253.722, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3100, 440, 815, 1455, 1000, 2950,
    3000, 3050, 3100, 1330, 1430, 900, 1050, 1000, 1050, 1600, 1700, 3010, 
    987.5, 1337.5, 450, 1655, 1380, 1390, 370, 380, 2900, 435, 350, 440, 
    435, 1725, 364.218, 766.58, 770.423], 'cm^-1')), HinderedRotor(inertia=
    (0.850207, 'amu*angstrom^2'), symmetry=1, barrier=(19.5479, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0462056,
    'amu*angstrom^2'), symmetry=1, barrier=(19.5451, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.849813, 'amu*angstrom^2'
    ), symmetry=1, barrier=(19.5389, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(96.1271, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    0.82802, 0.058855, -2.73905e-05, -6.86563e-09, 6.69323e-12, 30639.3, 
    27.4408], Tmin=(100, 'K'), Tmax=(1045, 'K')), NASAPolynomial(coeffs=[
    15.2455, 0.0252585, -1.01561e-05, 1.90974e-09, -1.35827e-13, 26447.2, -
    48.3902], Tmin=(1045, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(
    5000, 'K'), E0=(253.722, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(
    345.051, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Allyl_P)'
    ))
species(label='[CH2]C([CH2])C(=O)C=C(14103)', structure=SMILES(
    '[CH2]C([CH2])C(=O)C=C'), E0=(239.57, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3033.33, 3066.67, 3100, 415, 465,
    780, 850, 1435, 1475, 900, 1100, 2950, 3100, 1380, 975, 1025, 1650, 
    3010, 987.5, 1337.5, 450, 1655, 1380, 1390, 370, 380, 2900, 435, 375, 
    552.5, 462.5, 1710, 180, 180], 'cm^-1')), HinderedRotor(inertia=(
    0.146731, 'amu*angstrom^2'), symmetry=1, barrier=(3.37364, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.147998, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.40277, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.147554, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.39256, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.515888, 'amu*angstrom^2'), symmetry=1, barrier=(11.8613, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(96.1271, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.534258, 0.0846949, -
    0.000126436, 1.13289e-07, -4.09473e-11, 28930.2, 27.2939], Tmin=(100,
    'K'), Tmax=(803.695, 'K')), NASAPolynomial(coeffs=[6.38637, 0.0417363, 
    -2.04424e-05, 3.95183e-09, -2.75114e-13, 28436.3, 3.11904], Tmin=(
    803.695, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(239.57, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(340.893,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(CJC(C)C=O) + radical(CJC(C)C=O)'
    ))
species(label='CH2(T)(28)', structure=SMILES('[CH2]'), E0=(381.37, 'kJ/mol'
    ), modes=[HarmonicOscillator(frequencies=([1066.91, 2790.99, 3622.37],
    '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=[4.01192, -0.000154979, 3.26298e-06, -2.40422e-09,
    5.69497e-13, 45867.7, 0.5332], Tmin=(100, 'K'), Tmax=(1104.58, 'K')),
    NASAPolynomial(coeffs=[3.14983, 0.00296674, -9.76056e-07, 1.54115e-10, 
    -9.50338e-15, 46058.1, 4.77808], Tmin=(1104.58, 'K'), Tmax=(5000, 'K'))
    ], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(381.37, 'kJ/mol'), Cp0=(
    33.2579, 'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)'), label='CH2(T)',
    comment='Thermo library: primaryThermoLibrary'))
species(label='C=CC([O])C=C(12632)', structure=SMILES('C=CC([O])C=C'), E0=(
    141.277, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3000,
    3050, 3100, 1330, 1430, 900, 1050, 1000, 1050, 1600, 1700, 1380, 1390, 
    370, 380, 2900, 435, 2995, 3025, 975, 1000, 1300, 1375, 400, 500, 1630,
    1680, 425, 427.323, 428.219], 'cm^-1')), HinderedRotor(inertia=(
    0.118855, 'amu*angstrom^2'), symmetry=1, barrier=(15.2985, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.1175, 'amu*angstrom^2'),
    symmetry=1, barrier=(15.3054, '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=[
    1.67575, 0.0413101, -5.31841e-06, -2.05558e-08, 1.00165e-11, 17083.9, 
    23.3606], Tmin=(100, 'K'), Tmax=(1037.85, 'K')), NASAPolynomial(coeffs=
    [12.0341, 0.0227063, -9.2422e-06, 1.75683e-09, -1.25879e-13, 13785.7, -
    32.5286], Tmin=(1037.85, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(141.277, '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)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CC(C)OJ)'
    ))
species(label='[CH2]C=C[O](5266)', structure=SMILES('[CH2]C=C[O]'), E0=(
    90.2929, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2995, 3025,
    975, 1000, 1300, 1375, 400, 500, 1630, 1680, 3000, 3100, 440, 815, 1455,
    1000, 180], 'cm^-1')), HinderedRotor(inertia=(1.57685, 'amu*angstrom^2'
    ), symmetry=1, barrier=(36.2549, '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=[
    2.69019, 0.0144913, 4.15491e-05, -7.27602e-08, 3.14101e-11, 10920.2, 
    13.4175], Tmin=(100, 'K'), Tmax=(922.751, 'K')), NASAPolynomial(coeffs=
    [14.044, 0.00224417, 1.35973e-06, -3.04875e-10, 1.62832e-14, 7250.86, -
    48.974], Tmin=(922.751, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax
    =(5000, 'K'), E0=(90.2929, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf
    =(178.761, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(C=COJ)'
    ))
species(label='[CH2][CH][CH2](6136)', structure=SMILES('[CH2][CH][CH2]'),
    E0=(484.293, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3025, 
    407.5, 1350, 352.5, 3000, 3033.33, 3066.67, 3100, 415, 465, 780, 850, 
    1435, 1475, 900, 1100], 'cm^-1')), HinderedRotor(inertia=(0.00132719,
    'amu*angstrom^2'), symmetry=1, barrier=(2.41051, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.00132749,
    'amu*angstrom^2'), symmetry=1, barrier=(2.41088, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=4, opticalIsomers=1,
    molecularWeight=(41.0718, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.34321, 0.013802, 
    2.16426e-06, -5.76329e-09, 1.61332e-12, 58271, 14.955], Tmin=(100, 'K'),
    Tmax=(1447.11, 'K')), NASAPolynomial(coeffs=[4.39505, 0.0167645, -
    6.99091e-06, 1.25741e-09, -8.38108e-14, 57351.9, 7.36811], Tmin=(
    1447.11, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(484.293, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(174.604,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(CCJC) + radical(RCCJ)'
    ))
species(label='[CH]=C(64)', structure=SMILES('[CH]=C'), E0=(289.245,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3100, 1380, 
    975, 1025, 1650, 826.012, 826.012, 3240.27], '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=[
    3.90671, -0.00406241, 3.8678e-05, -4.62976e-08, 1.729e-11, 34797.2, 
    6.09789], Tmin=(100, 'K'), Tmax=(931.962, 'K')), NASAPolynomial(coeffs=
    [5.44797, 0.00498356, -1.08821e-06, 1.79837e-10, -1.45096e-14, 33829.8,
    -4.87808], Tmin=(931.962, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(289.245, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(108.088, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)'
    ))
species(label='[CH2]C([CH2])C=O(6124)', structure=SMILES('[CH2]C([CH2])C=O'
    ), E0=(188.158, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([
    2782.5, 750, 1395, 475, 1775, 1000, 1380, 1390, 370, 380, 2900, 435, 
    3000, 3033.33, 3066.67, 3100, 415, 465, 780, 850, 1435, 1475, 900, 1100
    ], 'cm^-1')), HinderedRotor(inertia=(0.235764, 'amu*angstrom^2'),
    symmetry=1, barrier=(5.42068, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.235141, 'amu*angstrom^2'), symmetry=1, barrier
    =(5.40636, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.526268, 'amu*angstrom^2'), symmetry=1, barrier=(12.0999, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(70.0898, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.64923, 0.0560988, -
    7.86058e-05, 6.57621e-08, -2.23429e-11, 22710.5, 19.9459], Tmin=(100,
    'K'), Tmax=(819.334, 'K')), NASAPolynomial(coeffs=[6.60175, 0.0257593, 
    -1.17819e-05, 2.21158e-09, -1.51531e-13, 22105.8, -1.6983], Tmin=(
    819.334, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(188.158, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(245.277,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJC(C)C=O) + radical(CJC(C)C=O)'
    ))
species(label='[CH2][C](C)C([O])C=C(13087)', structure=SMILES(
    '[CH2][C](C)C([O])C=C'), E0=(342.087, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([360, 370, 350, 2750, 2800, 2850, 1350,
    1500, 750, 1050, 1375, 1000, 2950, 3100, 1380, 975, 1025, 1650, 3000, 
    3100, 440, 815, 1455, 1000, 3010, 987.5, 1337.5, 450, 1655, 1380, 1390,
    370, 380, 2900, 435, 180, 180, 1027.15], 'cm^-1')), HinderedRotor(
    inertia=(0.00314114, 'amu*angstrom^2'), symmetry=1, barrier=(2.31997,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.0201954,
    'amu*angstrom^2'), symmetry=1, barrier=(14.7663, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.645012, 'amu*angstrom^2'
    ), symmetry=1, barrier=(14.8301, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.12655, 'amu*angstrom^2'), symmetry=1, barrier=
    (92.8564, 'kJ/mol'), semiclassical=False)], spinMultiplicity=4,
    opticalIsomers=1, molecularWeight=(97.1351, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.993707, 0.0545183,
    -1.05604e-05, -2.49194e-08, 1.34744e-11, 41262, 30.1294], Tmin=(100,
    'K'), Tmax=(987.831, 'K')), NASAPolynomial(coeffs=[14.0571, 0.0279582, 
    -1.02221e-05, 1.84233e-09, -1.29136e-13, 37396.1, -39.2382], Tmin=(
    987.831, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(342.087, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(365.837,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCJ(C)CO) + radical(CC(C)OJ) + radical(Isobutyl)'
    ))
species(label='[CH2]C=C(O)C([CH2])[CH2](14104)', structure=SMILES(
    '[CH2]C=C(O)C([CH2])[CH2]'), E0=(262.806, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(97.1351, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.70468, 0.0802958,
    -7.50109e-05, 3.54396e-08, -6.29781e-12, 31797.5, 33.9931], Tmin=(100,
    'K'), Tmax=(1613.16, 'K')), NASAPolynomial(coeffs=[19.5277, 0.016236, -
    2.52776e-06, 1.46493e-10, -9.61616e-16, 27077.4, -67.6891], Tmin=(
    1613.16, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(262.806, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(361.68,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Isobutyl) + radical(Isobutyl)'
    ))
species(label='[CH2]C=C([O])C([CH2])C(13088)', structure=SMILES(
    '[CH2]C=C([O])C([CH2])C'), E0=(195.528, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3033.33, 3066.67, 3100, 415, 465,
    780, 850, 1435, 1475, 900, 1100, 2750, 2800, 2850, 1350, 1500, 750, 
    1050, 1375, 1000, 3010, 987.5, 1337.5, 450, 1655, 1380, 1390, 370, 380,
    2900, 435, 350, 440, 435, 1725, 394.274, 397.796], 'cm^-1')),
    HinderedRotor(inertia=(0.0010614, 'amu*angstrom^2'), symmetry=1,
    barrier=(0.119627, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.001044, 'amu*angstrom^2'), symmetry=1, barrier=(0.119627,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.0790846,
    'amu*angstrom^2'), symmetry=1, barrier=(8.40764, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.279958, 'amu*angstrom^2'
    ), symmetry=1, barrier=(28.8231, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=4, opticalIsomers=1, molecularWeight=(97.1351, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    0.699308, 0.0624215, -2.82843e-05, -1.29011e-08, 1.14097e-11, 23644.8, 
    29.351], Tmin=(100, 'K'), Tmax=(936.458, 'K')), NASAPolynomial(coeffs=[
    15.6006, 0.0241232, -7.54592e-06, 1.2435e-09, -8.38124e-14, 19742.3, -
    47.496], Tmin=(936.458, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax
    =(5000, 'K'), E0=(195.528, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf
    =(365.837, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Isobutyl) + radical(C=C(C)OJ)'
    ))
species(label='[CH2][C]([CH2])C(O)C=C(14105)', structure=SMILES(
    '[CH2][C]([CH2])C(O)C=C'), E0=(316.808, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(97.1351, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.877269, 0.0598618,
    -2.77846e-05, -8.95353e-09, 8.95226e-12, 38223.6, 31.8278], Tmin=(100,
    'K'), Tmax=(945.617, 'K')), NASAPolynomial(coeffs=[13.7665, 0.0266243, 
    -8.82358e-06, 1.48165e-09, -9.95166e-14, 34834.4, -34.6661], Tmin=(
    945.617, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(316.808, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(361.68,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(CCJ(C)CO) + radical(Isobutyl)'
    ))
species(label='[CH2]C([CH2])C(O)[C]=C(14106)', structure=SMILES(
    '[CH2]C([CH2])C(O)[C]=C'), E0=(402.076, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3033.33, 3066.67, 3100, 415, 465,
    780, 850, 1435, 1475, 900, 1100, 2950, 3100, 1380, 975, 1025, 1650, 
    3615, 1277.5, 1000, 1685, 370, 1380, 1383.33, 1386.67, 1390, 370, 
    373.333, 376.667, 380, 2800, 3000, 430, 440, 435.848, 2021.89], 'cm^-1'
    )), HinderedRotor(inertia=(0.06962, 'amu*angstrom^2'), symmetry=1,
    barrier=(9.25048, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.0681715, 'amu*angstrom^2'), symmetry=1, barrier=(9.19838,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.0672189,
    'amu*angstrom^2'), symmetry=1, barrier=(9.26496, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.000894746,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.522598, 'amu*angstrom^2'
    ), symmetry=1, barrier=(72.1474, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=4, opticalIsomers=1, molecularWeight=(97.1351, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    0.471104, 0.0723196, -6.81821e-05, 3.55797e-08, -7.47937e-12, 48490.1, 
    33.5628], Tmin=(100, 'K'), Tmax=(1153.67, 'K')), NASAPolynomial(coeffs=
    [13.5471, 0.0269817, -9.2323e-06, 1.51378e-09, -9.71143e-14, 45473.1, -
    31.39], Tmin=(1153.67, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=
    (5000, 'K'), E0=(402.076, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=
    (361.68, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(Cds_S)'
    ))
species(label='[CH2]C(C)C([O])[C]=C(13089)', structure=SMILES(
    '[CH2]C(C)C([O])[C]=C'), E0=(427.354, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([1685, 370, 2750, 2800, 2850, 1350, 
    1500, 750, 1050, 1375, 1000, 2950, 3100, 1380, 975, 1025, 1650, 1380, 
    1383.33, 1386.67, 1390, 370, 373.333, 376.667, 380, 2800, 3000, 430, 
    440, 3000, 3100, 440, 815, 1455, 1000, 180, 180, 180], 'cm^-1')),
    HinderedRotor(inertia=(0.000184687, 'amu*angstrom^2'), symmetry=1,
    barrier=(2.09694, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.0569979, 'amu*angstrom^2'), symmetry=1, barrier=(18.9089,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.822538,
    'amu*angstrom^2'), symmetry=1, barrier=(18.9118, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.30494, 'amu*angstrom^2'),
    symmetry=1, barrier=(101.38, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=4, opticalIsomers=1, molecularWeight=(97.1351, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    0.474143, 0.0681588, -5.43555e-05, 2.2942e-08, -3.9065e-12, 51533.6, 
    32.2814], Tmin=(100, 'K'), Tmax=(1403.13, 'K')), NASAPolynomial(coeffs=
    [15.2075, 0.0261572, -9.45395e-06, 1.60788e-09, -1.0532e-13, 47399.1, -
    43.7889], Tmin=(1403.13, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(427.354, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(365.837, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Cds_S)'
    ))
species(label='[CH]=CC(O)C([CH2])[CH2](14107)', structure=SMILES(
    '[CH]=CC(O)C([CH2])[CH2]'), E0=(411.33, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3033.33, 3066.67, 3100, 415, 465,
    780, 850, 1435, 1475, 900, 1100, 3120, 650, 792.5, 1650, 3010, 987.5, 
    1337.5, 450, 1655, 3615, 1277.5, 1000, 1380, 1383.33, 1386.67, 1390, 
    370, 373.333, 376.667, 380, 2800, 3000, 430, 440, 334.815], 'cm^-1')),
    HinderedRotor(inertia=(0.00150802, 'amu*angstrom^2'), symmetry=1,
    barrier=(0.119627, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.00150612, 'amu*angstrom^2'), symmetry=1, barrier=(0.119627,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.0718407,
    'amu*angstrom^2'), symmetry=1, barrier=(5.69378, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0717336,
    'amu*angstrom^2'), symmetry=1, barrier=(5.70006, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.00079, 'amu*angstrom^2'),
    symmetry=1, barrier=(79.5764, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=4, opticalIsomers=1, molecularWeight=(97.1351, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    0.227234, 0.0736022, -6.81359e-05, 3.39386e-08, -6.70021e-12, 49615.4, 
    34.3695], Tmin=(100, 'K'), Tmax=(1273.54, 'K')), NASAPolynomial(coeffs=
    [15.6976, 0.0234608, -7.25125e-06, 1.11061e-09, -6.82007e-14, 45800.8, 
    -43.5129], Tmin=(1273.54, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(411.33, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(361.68, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(Cds_P)'
    ))
species(label='[CH]=CC([O])C([CH2])C(13090)', structure=SMILES(
    '[CH]=CC([O])C([CH2])C'), E0=(436.609, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3100, 440, 815, 1455, 1000, 2750,
    2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 1380, 1383.33, 1386.67, 
    1390, 370, 373.333, 376.667, 380, 2800, 3000, 430, 440, 3120, 650, 
    792.5, 1650, 3010, 987.5, 1337.5, 450, 1655, 180, 669.825], 'cm^-1')),
    HinderedRotor(inertia=(0.179366, 'amu*angstrom^2'), symmetry=1, barrier
    =(4.12398, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.175025, 'amu*angstrom^2'), symmetry=1, barrier=(4.02418, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0560467,
    'amu*angstrom^2'), symmetry=1, barrier=(17.2225, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0524044,
    'amu*angstrom^2'), symmetry=1, barrier=(17.2001, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=4, opticalIsomers=1,
    molecularWeight=(97.1351, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.632425, 0.0648751, -
    3.91949e-05, 2.96654e-09, 4.13745e-12, 52641.2, 31.634], Tmin=(100, 'K'
    ), Tmax=(1003.67, 'K')), NASAPolynomial(coeffs=[14.8465, 0.0266915, -
    9.72509e-06, 1.72212e-09, -1.18425e-13, 48857.9, -41.626], Tmin=(
    1003.67, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(436.609, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(365.837,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Cds_P)'
    ))
species(label='[CH2][C]([CH2])C([O])C=C(14108)', structure=SMILES(
    '[CH2][C]([CH2])C([O])C=C'), E0=(547.169, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3033.33, 3066.67, 3100, 415, 465,
    780, 850, 1435, 1475, 900, 1100, 360, 370, 350, 2950, 3100, 1380, 975, 
    1025, 1650, 1380, 1390, 370, 380, 2900, 435, 3010, 987.5, 1337.5, 450, 
    1655, 402.646, 402.677, 402.721], 'cm^-1')), HinderedRotor(inertia=(
    0.0010397, 'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.00103973,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.00103977,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.00103974,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=5, opticalIsomers=1,
    molecularWeight=(96.1271, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.03559, 0.0559221, -
    2.20741e-05, -1.37248e-08, 1.04401e-11, 65924.4, 31.0676], Tmin=(100,
    'K'), Tmax=(948.46, 'K')), NASAPolynomial(coeffs=[13.7126, 0.0248125, -
    8.22705e-06, 1.39167e-09, -9.43263e-14, 62514.2, -34.7214], Tmin=(
    948.46, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(547.169, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(340.893,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCJ(C)CO) + radical(Isobutyl) + radical(CC(C)OJ) + radical(Isobutyl)'
    ))
species(label='[CH2]C([CH2])[CH][O](6289)', structure=SMILES(
    '[CH2]C([CH2])[CH][O]'), E0=(502.995, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3025, 407.5, 1350, 352.5, 1380, 1390, 
    370, 380, 2900, 435, 3000, 3033.33, 3066.67, 3100, 415, 465, 780, 850, 
    1435, 1475, 900, 1100, 1350.5, 1350.82], 'cm^-1')), HinderedRotor(
    inertia=(0.114514, 'amu*angstrom^2'), symmetry=1, barrier=(2.63291,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.114861,
    'amu*angstrom^2'), symmetry=1, barrier=(2.64089, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.115183, 'amu*angstrom^2'
    ), symmetry=1, barrier=(2.64829, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=5, opticalIsomers=1, molecularWeight=(70.0898, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.82652, 0.0538166, -7.94154e-05, 6.96643e-08, -2.34631e-11, 60568.9, 
    23.1098], Tmin=(100, 'K'), Tmax=(920.199, 'K')), NASAPolynomial(coeffs=
    [4.45103, 0.02707, -1.08135e-05, 1.84966e-09, -1.17953e-13, 60735.3, 
    14.1949], Tmin=(920.199, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(502.995, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(245.277, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CCOJ) + radical(CCsJOH) + radical(Isobutyl)'
    ))
species(label='[CH2]C=C([O])C([CH2])[CH2](14109)', structure=SMILES(
    '[CH2]C=C([O])C([CH2])[CH2]'), E0=(400.611, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3020, 3040, 3060, 3080, 3100, 
    415, 440, 465, 780, 815, 850, 1435, 1455, 1475, 900, 1000, 1100, 3010, 
    987.5, 1337.5, 450, 1655, 1380, 1390, 370, 380, 2900, 435, 350, 440, 
    435, 1725, 3382.79, 3382.79], 'cm^-1')), HinderedRotor(inertia=(
    0.468181, 'amu*angstrom^2'), symmetry=1, barrier=(82.6936, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.468106, 'amu*angstrom^2'
    ), symmetry=1, barrier=(82.692, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.46801, 'amu*angstrom^2'), symmetry=1, barrier=
    (82.6931, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.75666, 'amu*angstrom^2'), symmetry=1, barrier=(17.3971, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=5, opticalIsomers=1,
    molecularWeight=(96.1271, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0943342, 0.0714083, -
    6.61395e-05, 3.22646e-08, -6.06012e-12, 48335.3, 32.6131], Tmin=(100,
    'K'), Tmax=(1472.12, 'K')), NASAPolynomial(coeffs=[16.3866, 0.0189518, 
    -4.34676e-06, 5.02967e-10, -2.46572e-14, 44425.7, -49.2745], Tmin=(
    1472.12, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(400.611, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(340.893,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Isobutyl) + radical(Isobutyl) + radical(C=C(C)OJ)'
    ))
species(label='[CH2]C([CH2])C([O])[C]=C(14110)', structure=SMILES(
    '[CH2]C([CH2])C([O])[C]=C'), E0=(632.437, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([1685, 370, 2950, 3100, 1380, 975, 1025,
    1650, 1380, 1383.33, 1386.67, 1390, 370, 373.333, 376.667, 380, 2800, 
    3000, 430, 440, 3000, 3033.33, 3066.67, 3100, 415, 465, 780, 850, 1435,
    1475, 900, 1100, 342.784, 342.808, 342.818], 'cm^-1')), HinderedRotor(
    inertia=(0.972513, 'amu*angstrom^2'), symmetry=1, barrier=(81.0947,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.00143421,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.31736e-05,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.97244, 'amu*angstrom^2'),
    symmetry=1, barrier=(81.0956, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=5, opticalIsomers=1, molecularWeight=(96.1271, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    0.5983, 0.0687351, -6.36527e-05, 3.22455e-08, -6.56092e-12, 76192.2, 
    32.915], Tmin=(100, 'K'), Tmax=(1191.99, 'K')), NASAPolynomial(coeffs=[
    13.6634, 0.0248919, -8.48001e-06, 1.38779e-09, -8.89867e-14, 73077.5, -
    32.4109], Tmin=(1191.99, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(632.437, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(340.893, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(CC(C)OJ) + radical(Cds_S) + radical(Isobutyl)'
    ))
species(label='[CH]=CC([O])C([CH2])[CH2](14111)', structure=SMILES(
    '[CH]=CC([O])C([CH2])[CH2]'), E0=(641.691, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3033.33, 3066.67, 3100, 415, 465,
    780, 850, 1435, 1475, 900, 1100, 3120, 650, 792.5, 1650, 1380, 1383.33,
    1386.67, 1390, 370, 373.333, 376.667, 380, 2800, 3000, 430, 440, 3010, 
    987.5, 1337.5, 450, 1655, 753.228, 3572.91], 'cm^-1')), HinderedRotor(
    inertia=(0.65245, 'amu*angstrom^2'), symmetry=1, barrier=(15.0011,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.00545916,
    'amu*angstrom^2'), symmetry=1, barrier=(2.21309, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(3.64471, 'amu*angstrom^2'),
    symmetry=1, barrier=(83.799, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(3.64637, 'amu*angstrom^2'), symmetry=1, barrier=
    (83.8373, 'kJ/mol'), semiclassical=False)], spinMultiplicity=5,
    opticalIsomers=1, molecularWeight=(96.1271, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.33989, 0.0701687, 
    -6.40515e-05, 3.10832e-08, -5.9508e-12, 77318.1, 33.7753], Tmin=(100,
    'K'), Tmax=(1334.7, 'K')), NASAPolynomial(coeffs=[15.8225, 0.0213623, -
    6.49653e-06, 9.84503e-10, -6.00917e-14, 73399.5, -44.5864], Tmin=(
    1334.7, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(641.691, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(340.893,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(CC(C)OJ) + radical(Cds_P)'
    ))
species(label='[CH2]C([CH2])C1[CH]CO1(14112)', structure=SMILES(
    '[CH2]C([CH2])C1[CH]CO1'), E0=(420.722, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(97.1351, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.49086, 0.0422429, 
    2.99604e-05, -7.96907e-08, 3.94762e-11, 50704.1, 27.9653], Tmin=(100,
    'K'), Tmax=(848.199, 'K')), NASAPolynomial(coeffs=[14.1737, 0.0214636, 
    -2.31712e-06, -6.90961e-11, 1.79734e-14, 47148.6, -39.4103], Tmin=(
    848.199, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(420.722, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(369.994,
    '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) + radical(Isobutyl)'
    ))
species(label='[CH2]C1CC[CH]C1[O](14113)', structure=SMILES(
    '[CH2]C1CC[CH]C1[O]'), E0=(338.379, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(97.1351, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.86908, 0.0249558, 
    7.99202e-05, -1.23814e-07, 5.02712e-11, 40794.4, 26.9727], Tmin=(100,
    'K'), Tmax=(935.907, 'K')), NASAPolynomial(coeffs=[15.4391, 0.0227302, 
    -5.89906e-06, 9.88712e-10, -7.41746e-14, 35811.8, -50.645], Tmin=(
    935.907, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(338.379, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(378.308,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopentane) + radical(Isobutyl) + radical(CCJCO) + radical(CC(C)OJ)'
    ))
species(label='C=CC([O])C(=C)C(13076)', structure=SMILES('C=CC([O])C(=C)C'),
    E0=(102.222, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 
    2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 2950, 3000, 3050, 3100, 
    1330, 1430, 900, 1050, 1000, 1050, 1600, 1700, 3010, 987.5, 1337.5, 450,
    1655, 1380, 1390, 370, 380, 2900, 435, 350, 440, 435, 1725, 305.856, 
    305.874, 305.887], 'cm^-1')), HinderedRotor(inertia=(0.00180199,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.229111, 'amu*angstrom^2'
    ), symmetry=1, barrier=(15.2121, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.229143, 'amu*angstrom^2'), symmetry=1, barrier
    =(15.2122, '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=[0.74711, 0.0621759, 
    -3.82005e-05, 8.47504e-09, 2.59861e-13, 12419.4, 28.1522], Tmin=(100,
    'K'), Tmax=(1203.84, 'K')), NASAPolynomial(coeffs=[14.2703, 0.0291961, 
    -1.20014e-05, 2.21458e-09, -1.52915e-13, 8297.23, -43.1956], Tmin=(
    1203.84, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(102.222, '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)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CC(C)OJ)'
    ))
species(label='[CH2]C(=C)C(O)C=C(14114)', structure=SMILES(
    '[CH2]C(=C)C(O)C=C'), E0=(23.3607, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(97.1351, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.657256, 0.0629412,
    -3.36099e-05, -1.44424e-09, 4.93388e-12, 2939.09, 28.2456], Tmin=(100,
    'K'), Tmax=(1052.98, 'K')), NASAPolynomial(coeffs=[15.3657, 0.0269594, 
    -1.06895e-05, 1.98496e-09, -1.39801e-13, -1261.23, -48.71], Tmin=(
    1052.98, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(23.3607, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(365.837,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Allyl_P)'
    ))
species(label='[CH2]C(C)C(=O)C=C(13077)', structure=SMILES(
    '[CH2]C(C)C(=O)C=C'), E0=(29.0594, 'kJ/mol'), modes=[HarmonicOscillator
    (frequencies=([2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 
    2950, 3100, 1380, 975, 1025, 1650, 3000, 3100, 440, 815, 1455, 1000, 
    375, 552.5, 462.5, 1710, 3010, 987.5, 1337.5, 450, 1655, 1380, 1390, 
    370, 380, 2900, 435, 260.7, 260.703], 'cm^-1')), HinderedRotor(inertia=
    (0.00248027, 'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'
    ), semiclassical=False), HinderedRotor(inertia=(0.153022,
    'amu*angstrom^2'), symmetry=1, barrier=(7.38019, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.153018, 'amu*angstrom^2'
    ), symmetry=1, barrier=(7.38022, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.153022, 'amu*angstrom^2'), symmetry=1, barrier
    =(7.38019, '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=[1.56643, 0.0631708, 
    -3.25069e-05, -4.18032e-08, 5.46129e-11, 3572.95, 24.0781], Tmin=(100,
    'K'), Tmax=(486.331, 'K')), NASAPolynomial(coeffs=[5.48411, 0.0453207, 
    -2.178e-05, 4.25822e-09, -3.01897e-13, 3021.93, 6.25425], Tmin=(486.331,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    29.0594, '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-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(CJC(C)C=O)'
    ))
species(label='[CH2]C[C]([O])C([CH2])[CH2](11863)', structure=SMILES(
    '[CH2]C[C]([O])C([CH2])[CH2]'), E0=(652.37, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3020, 3040, 3060, 3080, 3100, 
    415, 440, 465, 780, 815, 850, 1435, 1455, 1475, 900, 1000, 1100, 2750, 
    2850, 1437.5, 1250, 1305, 750, 350, 1380, 1390, 370, 380, 2900, 435, 
    360, 370, 350, 238.258, 873.38, 1806.78], 'cm^-1')), HinderedRotor(
    inertia=(0.103323, 'amu*angstrom^2'), symmetry=1, barrier=(3.37138,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.103323,
    'amu*angstrom^2'), symmetry=1, barrier=(3.37138, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.103323, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.37138, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.103323, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.37138, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.103323, 'amu*angstrom^2'), symmetry=1, barrier=(3.37138, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=6, opticalIsomers=1,
    molecularWeight=(97.1351, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.662136, 0.0780079, -
    8.16324e-05, 4.06205e-08, -3.49087e-12, 78578.2, 32.0789], Tmin=(100,
    'K'), Tmax=(674.806, 'K')), NASAPolynomial(coeffs=[10.363, 0.0338541, -
    1.31587e-05, 2.28884e-09, -1.5085e-13, 76965, -13.1587], Tmin=(674.806,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(652.37,
    'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(361.68, 'J/(mol*K)'),
    comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(C2CsJOH) + radical(RCCJ) + radical(Isobutyl) + radical(Isobutyl)'
    ))
species(label='[CH2]CC([O])[C]([CH2])[CH2](14115)', structure=SMILES(
    '[CH2]CC([O])[C]([CH2])[CH2]'), E0=(628.316, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3020, 3040, 3060, 3080, 3100, 
    415, 440, 465, 780, 815, 850, 1435, 1455, 1475, 900, 1000, 1100, 2750, 
    2850, 1437.5, 1250, 1305, 750, 350, 1380, 1390, 370, 380, 2900, 435, 
    360, 370, 350, 244.326, 856.888, 1954.6], 'cm^-1')), HinderedRotor(
    inertia=(0.0973504, 'amu*angstrom^2'), symmetry=1, barrier=(3.30984,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.0973504,
    'amu*angstrom^2'), symmetry=1, barrier=(3.30984, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0973504,
    'amu*angstrom^2'), symmetry=1, barrier=(3.30984, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0973504,
    'amu*angstrom^2'), symmetry=1, barrier=(3.30984, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0973504,
    'amu*angstrom^2'), symmetry=1, barrier=(3.30984, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=6, opticalIsomers=1,
    molecularWeight=(97.1351, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.625418, 0.0687184, -
    5.81315e-05, 2.76496e-08, -5.40114e-12, 75695.1, 32.9429], Tmin=(100,
    'K'), Tmax=(1223.23, 'K')), NASAPolynomial(coeffs=[12.4575, 0.0300273, 
    -1.06861e-05, 1.79166e-09, -1.16389e-13, 72800.4, -26.5241], Tmin=(
    1223.23, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(628.316, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(361.68,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CCJ(C)CO) + radical(Isobutyl) + radical(CC(C)OJ) + radical(RCCJ)'
    ))
species(label='[CH2][C]([CH2])C([O])[CH]C(14116)', structure=SMILES(
    '[CH2][C]([CH2])C([O])[CH]C'), E0=(622.972, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3025, 407.5, 1350, 352.5, 2750, 2800, 
    2850, 1350, 1500, 750, 1050, 1375, 1000, 3000, 3033.33, 3066.67, 3100, 
    415, 465, 780, 850, 1435, 1475, 900, 1100, 1380, 1390, 370, 380, 2900, 
    435, 360, 370, 350, 302.146, 926.584, 2141.93], 'cm^-1')),
    HinderedRotor(inertia=(0.0790445, 'amu*angstrom^2'), symmetry=1,
    barrier=(3.25701, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.0790445, 'amu*angstrom^2'), symmetry=1, barrier=(3.25701,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.0790445,
    'amu*angstrom^2'), symmetry=1, barrier=(3.25701, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0790445,
    'amu*angstrom^2'), symmetry=1, barrier=(3.25701, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0790445,
    'amu*angstrom^2'), symmetry=1, barrier=(3.25701, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=6, opticalIsomers=1,
    molecularWeight=(97.1351, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.865972, 0.0617992, -
    3.57399e-05, 1.80426e-09, 4.51975e-12, 75045.5, 32.7894], Tmin=(100,
    'K'), Tmax=(955.818, 'K')), NASAPolynomial(coeffs=[12.5626, 0.0291323, 
    -1.00271e-05, 1.69251e-09, -1.12597e-13, 72065.7, -27.0023], Tmin=(
    955.818, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(622.972, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(361.68,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Isobutyl) + radical(CCJ(C)CO) + radical(CCJCO)'
    ))
species(label='[CH2][CH]CC([O])C=C(12801)', structure=SMILES(
    '[CH2][CH]CC([O])C=C'), E0=(393.164, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2950, 3100, 1380, 975, 1025, 1650, 
    3025, 407.5, 1350, 352.5, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 
    3000, 3100, 440, 815, 1455, 1000, 3010, 987.5, 1337.5, 450, 1655, 1380,
    1390, 370, 380, 2900, 435, 335.453, 1351.14, 1360.57, 1364.23], 'cm^-1'
    )), HinderedRotor(inertia=(0.0915869, 'amu*angstrom^2'), symmetry=1,
    barrier=(7.3102, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia
    =(0.0888427, 'amu*angstrom^2'), symmetry=1, barrier=(7.30888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.00210686,
    'amu*angstrom^2'), symmetry=1, barrier=(0.171365, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.232374, 'amu*angstrom^2'
    ), symmetry=1, barrier=(18.5645, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=4, opticalIsomers=1, molecularWeight=(97.1351, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.11089, 0.0607652, -4.15362e-05, 1.4774e-08, -2.19158e-12, 47392.6, 
    32.5333], Tmin=(100, 'K'), Tmax=(1523.24, 'K')), NASAPolynomial(coeffs=
    [12.028, 0.032097, -1.33054e-05, 2.41832e-09, -1.63715e-13, 44066.8, -
    24.7298], Tmin=(1523.24, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(393.164, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(365.837, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(RCCJ) + radical(RCCJC)'
    ))
species(label='C=CC([O])C1CC1(14117)', structure=SMILES('C=CC([O])C1CC1'),
    E0=(147.027, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(97.1351, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.35936, 0.0379511, 
    4.60947e-05, -8.9197e-08, 3.7237e-11, 17796.5, 26.3937], Tmin=(100, 'K'
    ), Tmax=(965.017, 'K')), NASAPolynomial(coeffs=[17.0621, 0.022698, -
    7.65859e-06, 1.45127e-09, -1.09982e-13, 12445.3, -60.8268], Tmin=(
    965.017, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(147.027, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(374.151,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(CC(C)OJ)'
    ))
species(label='[CH2]C1COC1C=C(12811)', structure=SMILES('[CH2]C1COC1C=C'),
    E0=(143.184, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(97.1351, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.59541, 0.03536, 
    5.30461e-05, -1.02418e-07, 4.6016e-11, 17324.2, 24.6882], Tmin=(100,
    'K'), Tmax=(886.078, 'K')), NASAPolynomial(coeffs=[15.3445, 0.0208256, 
    -2.81533e-06, 1.51337e-10, -4.35788e-15, 13021.7, -50.5097], Tmin=(
    886.078, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(143.184, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(374.151,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(Isobutyl)'
    ))
species(label='[CH2][CH]C([O])C=C(12981)', structure=SMILES(
    '[CH2][CH]C([O])C=C'), E0=(422.4, 'kJ/mol'), modes=[HarmonicOscillator(
    frequencies=([3000, 3100, 440, 815, 1455, 1000, 3025, 407.5, 1350, 
    352.5, 2950, 3100, 1380, 975, 1025, 1650, 1380, 1390, 370, 380, 2900, 
    435, 3010, 987.5, 1337.5, 450, 1655, 428.867, 429.171, 429.371],
    'cm^-1')), HinderedRotor(inertia=(0.000918941, 'amu*angstrom^2'),
    symmetry=1, barrier=(0.119627, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.000913486, 'amu*angstrom^2'), symmetry=1,
    barrier=(0.119627, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.000914092, 'amu*angstrom^2'), symmetry=1, barrier=(0.119627,
    'kJ/mol'), semiclassical=False)], spinMultiplicity=4, opticalIsomers=1,
    molecularWeight=(83.1085, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.60895, 0.0422577, -
    5.68633e-06, -2.30486e-08, 1.17467e-11, 50898.2, 28.2634], Tmin=(100,
    'K'), Tmax=(1004.13, 'K')), NASAPolynomial(coeffs=[12.9323, 0.0204273, 
    -7.84702e-06, 1.47165e-09, -1.05826e-13, 47450.7, -32.2553], Tmin=(
    1004.13, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(422.4, '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)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(CC(C)OJ) + radical(CCJCO)'
    ))
species(label='O(T)(63)', structure=SMILES('[O]'), E0=(243.034, '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, 29230.2, 
    4.09104], Tmin=(100, 'K'), Tmax=(3459.6, 'K')), NASAPolynomial(coeffs=[
    2.5, 9.20456e-12, -3.58608e-15, 6.15199e-19, -3.92042e-23, 29230.2, 
    4.09104], Tmin=(3459.6, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax
    =(5000, 'K'), E0=(243.034, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'), CpInf
    =(20.7862, 'J/(mol*K)'), label='O(T)', comment=
    'Thermo library: primaryThermoLibrary'))
species(label='[CH2]C=CC([CH2])[CH2](6304)', structure=SMILES(
    '[CH2]C=CC([CH2])[CH2]'), E0=(477.364, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3020, 3040, 3060, 3080, 3100, 
    415, 440, 465, 780, 815, 850, 1435, 1455, 1475, 900, 1000, 1100, 1380, 
    1390, 370, 380, 2900, 435, 2995, 3025, 975, 1000, 1300, 1375, 400, 500,
    1630, 1680, 397.355], 'cm^-1')), HinderedRotor(inertia=(0.00106789,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.638551, 'amu*angstrom^2'
    ), symmetry=1, barrier=(72.6915, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.00318697, 'amu*angstrom^2'), symmetry=1,
    barrier=(7.6409, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia
    =(0.642647, 'amu*angstrom^2'), symmetry=1, barrier=(72.6892, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=4, opticalIsomers=1,
    molecularWeight=(81.1357, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.36913, 0.0491307, -
    9.81018e-06, -2.3684e-08, 1.37807e-11, 57516.4, 26.4779], Tmin=(100,
    'K'), Tmax=(924.202, 'K')), NASAPolynomial(coeffs=[11.9922, 0.0255949, 
    -8.03368e-06, 1.30778e-09, -8.67286e-14, 54594.4, -29.1199], Tmin=(
    924.202, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(477.364, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(340.893,
    '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(Allyl_P) + radical(Isobutyl) + radical(Isobutyl)'
    ))
species(label='[CH]C([CH2])C([O])C=C(14118)', structure=SMILES(
    '[CH]C([CH2])C([O])C=C'), E0=(637.728, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3000, 3100, 440, 815, 1455, 1000, 2950,
    3100, 1380, 975, 1025, 1650, 1380, 1383.33, 1386.67, 1390, 370, 373.333,
    376.667, 380, 2800, 3000, 430, 440, 3010, 987.5, 1337.5, 450, 1655, 200,
    800, 1000, 1200, 1400, 1600], 'cm^-1')), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=5, opticalIsomers=1,
    molecularWeight=(96.1271, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.666634, 0.0642604, -
    4.15631e-05, 4.67539e-09, 3.89981e-12, 76829, 32.112], Tmin=(100, 'K'),
    Tmax=(991.741, 'K')), NASAPolynomial(coeffs=[15.384, 0.0236453, -
    8.48411e-06, 1.49713e-09, -1.03208e-13, 72988, -43.4161], Tmin=(991.741,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    637.728, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(340.893,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(CCJ2_triplet) + radical(Isobutyl)'
    ))
species(label='N2', structure=SMILES('N#N'), E0=(-8.64289, '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='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    3.53101, -0.000123661, -5.02999e-07, 2.43531e-09, -1.40881e-12, -
    1046.98, 2.96747], Tmin=(200, 'K'), Tmax=(1000, 'K')), NASAPolynomial(
    coeffs=[2.95258, 0.0013969, -4.92632e-07, 7.8601e-11, -4.60755e-15, -
    923.949, 5.87189], Tmin=(1000, 'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'
    ), Tmax=(6000, 'K'), E0=(-8.64289, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'
    ), CpInf=(37.4151, 'J/(mol*K)'), label='N2', comment=
    'Thermo library: primaryThermoLibrary'))
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='He', structure=SMILES('[He]'), E0=(-6.19738, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(4.0026, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(84.8076, 'J/mol'),
    sigma=(2.576, 'angstroms'), dipoleMoment=(0, 'De'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0.0, comment='NOx2018'),
    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, 0.928724], Tmin=(200, 'K'), Tmax=(1000, 'K')
    ), NASAPolynomial(coeffs=[2.5, 0, 0, 0, 0, -745.375, 0.928724], 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='He', comment='Thermo library: primaryThermoLibrary'))
species(label='Ar', structure=SMILES('[Ar]'), E0=(-6.19738, '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, 0, 0, 0, 0, -745.375, 4.37967], Tmin=(200, 'K'), Tmax=(1000, 'K')),
    NASAPolynomial(coeffs=[2.5, 0, 0, 0, 0, -745.375, 4.37967], 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='Ar', comment='Thermo library: primaryThermoLibrary'))
transitionState(label='TS1', E0=(394.595, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS2', E0=(502.751, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS3', E0=(465.681, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS4', E0=(476.815, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS5', E0=(483.592, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS6', E0=(522.647, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS7', E0=(394.595, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS8', E0=(422.2, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS9', E0=(535.627, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS10', E0=(536.083, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS11', E0=(557.167, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS12', E0=(512.534, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS13', E0=(469.876, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS14', E0=(544.053, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS15', E0=(471.663, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS16', E0=(455.639, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS17', E0=(469.649, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS18', E0=(574.585, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS19', E0=(758.974, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS20', E0=(792.24, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS21', E0=(612.415, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS22', E0=(844.241, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS23', E0=(853.496, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS24', E0=(527.105, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS25', E0=(509.237, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS26', E0=(417.456, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS27', E0=(457.995, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS28', E0=(457.995, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS29', E0=(674.671, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS30', E0=(691.717, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS31', E0=(647.945, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS32', E0=(551.913, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS33', E0=(402.684, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS34', E0=(402.879, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS35', E0=(838.086, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS36', E0=(884.245, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS37', E0=(849.532, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
reaction(label='reaction1', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2]C=C(87)', 'C=CC=O(5269)'], transitionState='TS1',
    kinetics=Arrhenius(A=(5000000000000.0, '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([CH2])C([O])C=C(12805)'],
    products=['[CH2]C([CH2])C1OC1[CH2](14100)'], transitionState='TS2',
    kinetics=Arrhenius(A=(10000000000.0, 's^-1'), n=0, Ea=(108.156,
    'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1500, 'K'), comment=
    """Estimated using template [R4_S_D;doublebond_intra_2H_pri;radadd_intra] for rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""
    ))
reaction(label='reaction3', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2]C1CC([CH2])C1[O](14101)'], transitionState='TS3',
    kinetics=Arrhenius(A=(30400000000.0, 's^-1'), n=0.21, Ea=(71.0862,
    'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1500, 'K'), comment=
    """From training reaction 156 used for R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H
Exact match found for rate rule [R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic"""
    ))
reaction(label='reaction4', reactants=['H(8)', '[CH2]C(=C)C([O])C=C(14102)'
    ], products=['[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS4',
    kinetics=Arrhenius(A=(170.395, 'm^3/(mol*s)'), n=1.5621, Ea=(11.2886,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [Cds_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction5', reactants=['H(8)',
    '[CH2]C([CH2])C(=O)C=C(14103)'], products=[
    '[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS5', kinetics=
    Arrhenius(A=(39700000.0, 'cm^3/(mol*s)'), n=1.88, Ea=(32.2168, 'kJ/mol'
    ), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1500, 'K'), comment=
    """From training reaction 2826 used for CO-CdCs_O;HJ
Exact match found for rate rule [CO-CdCs_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction6', reactants=['CH2(T)(28)', 'C=CC([O])C=C(12632)'],
    products=['[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS6',
    kinetics=Arrhenius(A=(83400000.0, 'cm^3/(mol*s)'), n=1.64, Ea=(0,
    'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1500, 'K'), comment=
    """Estimated using template [Cds-CsH_Cds-HH;Y_1centerbirad] for rate rule [Cds-CsH_Cds-HH;CH2_triplet]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from -5.9 to 0 kJ/mol."""
    ))
reaction(label='reaction7', reactants=['[CH2]C=C(87)', '[CH2]C=C[O](5266)'],
    products=['[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS7',
    kinetics=Arrhenius(A=(0.00179511, 'm^3/(mol*s)'), n=2.50446, Ea=(
    146.679, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [Cds_Cds;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from 142.9 to 146.7 kJ/mol to match endothermicity of reaction."""
    ))
reaction(label='reaction8', reactants=['C=CC=O(5269)',
    '[CH2][CH][CH2](6136)'], products=['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState='TS8', kinetics=Arrhenius(A=(7500000.0, 'cm^3/(mol*s)'),
    n=2.16, Ea=(19.2464, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(
    1500, 'K'), comment=
    """Estimated using template [CO-CdH_O;YJ] for rate rule [CO-CdH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction9', reactants=['[CH]=C(64)',
    '[CH2]C([CH2])C=O(6124)'], products=['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState='TS9', kinetics=Arrhenius(A=(2339.95, 'm^3/(mol*s)'), n
    =0.573452, Ea=(58.2237, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [CO_O;CJ] for rate rule [CO-CsH_O;CdsJ-H]
Euclidian distance = 2.82842712475
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction10', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2][C](C)C([O])C=C(13087)'], transitionState='TS10',
    kinetics=Arrhenius(A=(34962.3, 's^-1'), n=2.56136, Ea=(141.488,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R2H_S;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction11', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2]C=C(O)C([CH2])[CH2](14104)'], transitionState='TS11',
    kinetics=Arrhenius(A=(1524880000.0, 's^-1'), n=1.21745, Ea=(162.572,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cd] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cd]
Euclidian distance = 1.0
family: intra_H_migration"""
    ))
reaction(label='reaction12', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2]C=C([O])C([CH2])C(13088)'], transitionState='TS12',
    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='reaction13', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2][C]([CH2])C(O)C=C(14105)'], 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([CH2])C(O)[C]=C(14106)'],
    products=['[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS14',
    kinetics=Arrhenius(A=(2411500000.0, '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='reaction15', reactants=['[CH2]C(C)C([O])[C]=C(13089)'],
    products=['[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS15',
    kinetics=Arrhenius(A=(111300, 's^-1'), n=2.23, Ea=(44.3086, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""
    ))
reaction(label='reaction16', reactants=['[CH]=CC(O)C([CH2])[CH2](14107)'],
    products=['[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS16',
    kinetics=Arrhenius(A=(37100, 's^-1'), n=2.23, Ea=(44.3086, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""
    ))
reaction(label='reaction17', reactants=['[CH]=CC([O])C([CH2])C(13090)'],
    products=['[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS17',
    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;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""
    ))
reaction(label='reaction18', reactants=['[CH2]C=C[O](5266)',
    '[CH2][CH][CH2](6136)'], products=['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState='TS18', kinetics=Arrhenius(A=(19789000.0, 'm^3/(mol*s)'
    ), n=-0.126319, 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 -15.6 to -15.6 kJ/mol.
Ea raised from -15.6 to 0 kJ/mol."""
    ))
reaction(label='reaction19', reactants=['H(8)',
    '[CH2][C]([CH2])C([O])C=C(14108)'], products=[
    '[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS19', kinetics=
    Arrhenius(A=(4340780.0, 'm^3/(mol*s)'), n=0.278577, 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='reaction20', reactants=['[CH]=C(64)',
    '[CH2]C([CH2])[CH][O](6289)'], products=[
    '[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS20', kinetics=
    Arrhenius(A=(38842800.0, '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='reaction21', reactants=['H(8)',
    '[CH2]C=C([O])C([CH2])[CH2](14109)'], products=[
    '[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS21', kinetics=
    Arrhenius(A=(4340780.0, 'm^3/(mol*s)'), n=0.278577, 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='reaction22', reactants=['H(8)',
    '[CH2]C([CH2])C([O])[C]=C(14110)'], products=[
    '[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS22', kinetics=
    Arrhenius(A=(10000000000000.0, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""
    ))
reaction(label='reaction23', reactants=['H(8)',
    '[CH]=CC([O])C([CH2])[CH2](14111)'], products=[
    '[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS23', kinetics=
    Arrhenius(A=(121000000000000.0, 'cm^3/(mol*s)', '+|-', 48200000000000.0
    ), n=0, Ea=(0, 'kJ/mol'), T0=(1, 'K'), Tmin=(298, 'K'), comment=
    """From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""
    ))
reaction(label='reaction24', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2]C([CH2])C1[CH]CO1(14112)'], transitionState='TS24',
    kinetics=Arrhenius(A=(115968000.0, 's^-1'), n=1.10215, Ea=(132.51,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [R4_S_D;doublebond_intra_pri_2H;radadd_intra] for rate rule [R4_S_D;doublebond_intra_pri_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction25', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2]C1CC[CH]C1[O](14113)'], transitionState='TS25',
    kinetics=Arrhenius(A=(2240000000.0, 's^-1'), n=0.63, Ea=(114.642,
    'kJ/mol'), T0=(1, 'K'), comment=
    """From training reaction 3 used for R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction26', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['C=CC([O])C(=C)C(13076)'], transitionState='TS26', kinetics=
    Arrhenius(A=(389800000000.0, 's^-1'), n=0.486, Ea=(22.8614, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction27', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2]C(=C)C(O)C=C(14114)'], transitionState='TS27', kinetics
    =Arrhenius(A=(743700000.0, '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='reaction28', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2]C(C)C(=O)C=C(13077)'], transitionState='TS28', kinetics
    =Arrhenius(A=(1487400000.0, '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='reaction29', reactants=[
    '[CH2]C[C]([O])C([CH2])[CH2](11863)'], products=[
    '[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS29', kinetics=
    Arrhenius(A=(44881800000.0, 's^-1'), n=0.34095, Ea=(22.3009, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction30', reactants=[
    '[CH2]CC([O])[C]([CH2])[CH2](14115)'], products=[
    '[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS30', kinetics=
    Arrhenius(A=(1487400000.0, '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='reaction31', reactants=['[CH2][C]([CH2])C([O])[CH]C(14116)'
    ], products=['[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS31',
    kinetics=Arrhenius(A=(1542670000.0, 's^-1'), n=0.311, Ea=(24.9733,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction32', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2][CH]CC([O])C=C(12801)'], transitionState='TS32',
    kinetics=Arrhenius(A=(266000000.0, 's^-1'), n=1.36, Ea=(157.318,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [cCsCJ;CsJ-HH;C]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""
    ))
reaction(label='reaction33', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['C=CC([O])C1CC1(14117)'], transitionState='TS33', kinetics=
    Arrhenius(A=(73897100000.0, 's^-1'), n=0.0476667, Ea=(8.08907, 'kJ/mol'
    ), T0=(1, 'K'), comment=
    """Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""
    ))
reaction(label='reaction34', reactants=['[CH2]C([CH2])C([O])C=C(12805)'],
    products=['[CH2]C1COC1C=C(12811)'], transitionState='TS34', kinetics=
    Arrhenius(A=(3240000000000.0, '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
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""
    ))
reaction(label='reaction35', reactants=['CH2(T)(28)',
    '[CH2][CH]C([O])C=C(12981)'], products=['[CH2]C([CH2])C([O])C=C(12805)'
    ], transitionState='TS35', kinetics=Arrhenius(A=(1148540.0,
    'm^3/(mol*s)'), n=0.575199, Ea=(34.3157, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""
    ))
reaction(label='reaction36', reactants=['O(T)(63)',
    '[CH2]C=CC([CH2])[CH2](6304)'], products=[
    '[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS36', kinetics=
    Arrhenius(A=(93609.6, 'm^3/(mol*s)'), n=1.13083, Ea=(163.847, '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/H/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination"""
    ))
reaction(label='reaction37', reactants=['H(8)',
    '[CH]C([CH2])C([O])C=C(14118)'], products=[
    '[CH2]C([CH2])C([O])C=C(12805)'], transitionState='TS37', kinetics=
    Arrhenius(A=(10000000.0, '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"""
    ))
network(label='3566', isomers=['[CH2]C([CH2])C([O])C=C(12805)'], reactants=
    [('[CH2]C=C(87)', 'C=CC=O(5269)')], bathGas={'N2': 0.25, 'Ne': 0.25,
    'He': 0.25, 'Ar': 0.25})
pressureDependence(label='3566', Tmin=(1200, 'K'), Tmax=(1500, 'K'), Tcount
    =10, Tlist=([1201.48, 1213.22, 1236.21, 1269.31, 1310.55, 1356.92, 
    1404.16, 1447.02, 1479.84, 1497.7], 'K'), Pmin=(1, 'atm'), Pmax=(10,
    'atm'), Pcount=10, Plist=([1.02771, 1.14872, 1.41959, 1.89986, 2.67608,
    3.83649, 5.40396, 7.23219, 8.93758, 9.98989], 'bar'), maximumGrainSize=
    (0.5, 'kcal/mol'), minimumGrainCount=250, method=
    'modified strong collision', interpolationModel=('Chebyshev', 6, 4),
    activeKRotor=True, activeJRotor=True, rmgmode=True)

species(
    label = '[CH2]C([CH2])C([O])C=C(12805)',
    structure = SMILES('[CH2]C([CH2])C([O])C=C'),
    E0 = (394.595,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3010,987.5,1337.5,450,1655,180,691.491,691.503],'cm^-1')),
        HinderedRotor(inertia=(0.0371361,'amu*angstrom^2'), symmetry=1, barrier=(12.6002,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.218081,'amu*angstrom^2'), symmetry=1, barrier=(73.9979,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.188078,'amu*angstrom^2'), symmetry=1, barrier=(4.32429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0051556,'amu*angstrom^2'), symmetry=1, barrier=(12.6002,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.762047,0.0625905,-3.34704e-05,-3.96873e-09,7.33263e-12,47583.2,31.8543], Tmin=(100,'K'), Tmax=(949.086,'K')), NASAPolynomial(coeffs=[14.1898,0.0265003,-8.83396e-06,1.48667e-09,-9.98439e-14,44111,-37.0896], Tmin=(949.086,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(394.595,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C=C(87)',
    structure = SMILES('[CH2]C=C'),
    E0 = (157.623,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.570287,'amu*angstrom^2'), symmetry=1, barrier=(32.8573,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (41.0718,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2161.77,'J/mol'), sigma=(4.85,'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=[3.3193,0.00566487,4.27449e-05,-5.78831e-08,2.21699e-11,18990.6,9.19646], Tmin=(100,'K'), Tmax=(951.999,'K')), NASAPolynomial(coeffs=[7.55715,0.0114811,-3.63952e-06,6.63584e-10,-4.95318e-14,17113.3,-16.6624], Tmin=(951.999,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.623,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P)"""),
)

species(
    label = 'C=CC=O(5269)',
    structure = SMILES('C=CC=O'),
    E0 = (-81.3387,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650],'cm^-1')),
        HinderedRotor(inertia=(0.873408,'amu*angstrom^2'), symmetry=1, barrier=(20.0814,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3136.31,'J/mol'), sigma=(5.14154,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.88 K, Pc=52.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.9738,0.0193269,-1.02836e-06,-7.40922e-09,2.6466e-12,-9743.32,12.1361], Tmin=(100,'K'), Tmax=(1315.19,'K')), NASAPolynomial(coeffs=[7.40832,0.0154746,-7.62321e-06,1.50372e-09,-1.06406e-13,-11743,-13.6408], Tmin=(1315.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-81.3387,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C([CH2])C1OC1[CH2](14100)',
    structure = SMILES('[CH2]C([CH2])C1OC1[CH2]'),
    E0 = (425.298,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.356182,0.076708,-7.24722e-05,3.7286e-08,-7.20984e-12,51324.8,31.3033], Tmin=(100,'K'), Tmax=(1529.8,'K')), NASAPolynomial(coeffs=[14.4371,0.0218199,-2.76121e-06,-1.86914e-11,1.82879e-14,48695.2,-40.1562], Tmin=(1529.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(425.298,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CJCO) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C1CC([CH2])C1[O](14101)',
    structure = SMILES('[CH2]C1CC([CH2])C1[O]'),
    E0 = (416.285,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39382,0.0401076,3.80038e-05,-8.14112e-08,3.56413e-11,50177.1,26.1058], Tmin=(100,'K'), Tmax=(931.214,'K')), NASAPolynomial(coeffs=[15.3622,0.0239489,-6.58847e-06,1.07108e-09,-7.57186e-14,45674.7,-50.4947], Tmin=(931.214,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(416.285,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'H(8)',
    structure = SMILES('[H]'),
    E0 = (211.805,'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-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25474.2,-0.444973], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = '[CH2]C(=C)C([O])C=C(14102)',
    structure = SMILES('[CH2]C(=C)C([O])C=C'),
    E0 = (253.722,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,364.218,766.58,770.423],'cm^-1')),
        HinderedRotor(inertia=(0.850207,'amu*angstrom^2'), symmetry=1, barrier=(19.5479,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0462056,'amu*angstrom^2'), symmetry=1, barrier=(19.5451,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.849813,'amu*angstrom^2'), symmetry=1, barrier=(19.5389,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.82802,0.058855,-2.73905e-05,-6.86563e-09,6.69323e-12,30639.3,27.4408], Tmin=(100,'K'), Tmax=(1045,'K')), NASAPolynomial(coeffs=[15.2455,0.0252585,-1.01561e-05,1.90974e-09,-1.35827e-13,26447.2,-48.3902], Tmin=(1045,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(253.722,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C([CH2])C(=O)C=C(14103)',
    structure = SMILES('[CH2]C([CH2])C(=O)C=C'),
    E0 = (239.57,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,375,552.5,462.5,1710,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.146731,'amu*angstrom^2'), symmetry=1, barrier=(3.37364,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147998,'amu*angstrom^2'), symmetry=1, barrier=(3.40277,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147554,'amu*angstrom^2'), symmetry=1, barrier=(3.39256,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.515888,'amu*angstrom^2'), symmetry=1, barrier=(11.8613,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.534258,0.0846949,-0.000126436,1.13289e-07,-4.09473e-11,28930.2,27.2939], Tmin=(100,'K'), Tmax=(803.695,'K')), NASAPolynomial(coeffs=[6.38637,0.0417363,-2.04424e-05,3.95183e-09,-2.75114e-13,28436.3,3.11904], Tmin=(803.695,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(239.57,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(CJC(C)C=O) + radical(CJC(C)C=O)"""),
)

species(
    label = 'CH2(T)(28)',
    structure = SMILES('[CH2]'),
    E0 = (381.37,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1066.91,2790.99,3622.37],'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=[4.01192,-0.000154979,3.26298e-06,-2.40422e-09,5.69497e-13,45867.7,0.5332], Tmin=(100,'K'), Tmax=(1104.58,'K')), NASAPolynomial(coeffs=[3.14983,0.00296674,-9.76056e-07,1.54115e-10,-9.50338e-15,46058.1,4.77808], Tmin=(1104.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(381.37,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'C=CC([O])C=C(12632)',
    structure = SMILES('C=CC([O])C=C'),
    E0 = (141.277,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,425,427.323,428.219],'cm^-1')),
        HinderedRotor(inertia=(0.118855,'amu*angstrom^2'), symmetry=1, barrier=(15.2985,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.1175,'amu*angstrom^2'), symmetry=1, barrier=(15.3054,'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=[1.67575,0.0413101,-5.31841e-06,-2.05558e-08,1.00165e-11,17083.9,23.3606], Tmin=(100,'K'), Tmax=(1037.85,'K')), NASAPolynomial(coeffs=[12.0341,0.0227063,-9.2422e-06,1.75683e-09,-1.25879e-13,13785.7,-32.5286], Tmin=(1037.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(141.277,'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)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C=C[O](5266)',
    structure = SMILES('[CH2]C=C[O]'),
    E0 = (90.2929,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(1.57685,'amu*angstrom^2'), symmetry=1, barrier=(36.2549,'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=[2.69019,0.0144913,4.15491e-05,-7.27602e-08,3.14101e-11,10920.2,13.4175], Tmin=(100,'K'), Tmax=(922.751,'K')), NASAPolynomial(coeffs=[14.044,0.00224417,1.35973e-06,-3.04875e-10,1.62832e-14,7250.86,-48.974], Tmin=(922.751,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(90.2929,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(C=COJ)"""),
)

species(
    label = '[CH2][CH][CH2](6136)',
    structure = SMILES('[CH2][CH][CH2]'),
    E0 = (484.293,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.00132719,'amu*angstrom^2'), symmetry=1, barrier=(2.41051,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00132749,'amu*angstrom^2'), symmetry=1, barrier=(2.41088,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (41.0718,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.34321,0.013802,2.16426e-06,-5.76329e-09,1.61332e-12,58271,14.955], Tmin=(100,'K'), Tmax=(1447.11,'K')), NASAPolynomial(coeffs=[4.39505,0.0167645,-6.99091e-06,1.25741e-09,-8.38108e-14,57351.9,7.36811], Tmin=(1447.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(484.293,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(CCJC) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C(64)',
    structure = SMILES('[CH]=C'),
    E0 = (289.245,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,826.012,826.012,3240.27],'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=[3.90671,-0.00406241,3.8678e-05,-4.62976e-08,1.729e-11,34797.2,6.09789], Tmin=(100,'K'), Tmax=(931.962,'K')), NASAPolynomial(coeffs=[5.44797,0.00498356,-1.08821e-06,1.79837e-10,-1.45096e-14,33829.8,-4.87808], Tmin=(931.962,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(289.245,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C([CH2])C=O(6124)',
    structure = SMILES('[CH2]C([CH2])C=O'),
    E0 = (188.158,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.235764,'amu*angstrom^2'), symmetry=1, barrier=(5.42068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.235141,'amu*angstrom^2'), symmetry=1, barrier=(5.40636,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.526268,'amu*angstrom^2'), symmetry=1, barrier=(12.0999,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.64923,0.0560988,-7.86058e-05,6.57621e-08,-2.23429e-11,22710.5,19.9459], Tmin=(100,'K'), Tmax=(819.334,'K')), NASAPolynomial(coeffs=[6.60175,0.0257593,-1.17819e-05,2.21158e-09,-1.51531e-13,22105.8,-1.6983], Tmin=(819.334,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.158,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJC(C)C=O) + radical(CJC(C)C=O)"""),
)

species(
    label = '[CH2][C](C)C([O])C=C(13087)',
    structure = SMILES('[CH2][C](C)C([O])C=C'),
    E0 = (342.087,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([360,370,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,180,180,1027.15],'cm^-1')),
        HinderedRotor(inertia=(0.00314114,'amu*angstrom^2'), symmetry=1, barrier=(2.31997,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0201954,'amu*angstrom^2'), symmetry=1, barrier=(14.7663,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.645012,'amu*angstrom^2'), symmetry=1, barrier=(14.8301,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.12655,'amu*angstrom^2'), symmetry=1, barrier=(92.8564,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.993707,0.0545183,-1.05604e-05,-2.49194e-08,1.34744e-11,41262,30.1294], Tmin=(100,'K'), Tmax=(987.831,'K')), NASAPolynomial(coeffs=[14.0571,0.0279582,-1.02221e-05,1.84233e-09,-1.29136e-13,37396.1,-39.2382], Tmin=(987.831,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(342.087,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCJ(C)CO) + radical(CC(C)OJ) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C=C(O)C([CH2])[CH2](14104)',
    structure = SMILES('[CH2]C=C(O)C([CH2])[CH2]'),
    E0 = (262.806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.70468,0.0802958,-7.50109e-05,3.54396e-08,-6.29781e-12,31797.5,33.9931], Tmin=(100,'K'), Tmax=(1613.16,'K')), NASAPolynomial(coeffs=[19.5277,0.016236,-2.52776e-06,1.46493e-10,-9.61616e-16,27077.4,-67.6891], Tmin=(1613.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(262.806,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C=C([O])C([CH2])C(13088)',
    structure = SMILES('[CH2]C=C([O])C([CH2])C'),
    E0 = (195.528,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,394.274,397.796],'cm^-1')),
        HinderedRotor(inertia=(0.0010614,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.001044,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0790846,'amu*angstrom^2'), symmetry=1, barrier=(8.40764,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.279958,'amu*angstrom^2'), symmetry=1, barrier=(28.8231,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.699308,0.0624215,-2.82843e-05,-1.29011e-08,1.14097e-11,23644.8,29.351], Tmin=(100,'K'), Tmax=(936.458,'K')), NASAPolynomial(coeffs=[15.6006,0.0241232,-7.54592e-06,1.2435e-09,-8.38124e-14,19742.3,-47.496], Tmin=(936.458,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(195.528,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Isobutyl) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C]([CH2])C(O)C=C(14105)',
    structure = SMILES('[CH2][C]([CH2])C(O)C=C'),
    E0 = (316.808,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.877269,0.0598618,-2.77846e-05,-8.95353e-09,8.95226e-12,38223.6,31.8278], Tmin=(100,'K'), Tmax=(945.617,'K')), NASAPolynomial(coeffs=[13.7665,0.0266243,-8.82358e-06,1.48165e-09,-9.95166e-14,34834.4,-34.6661], Tmin=(945.617,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(316.808,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(CCJ(C)CO) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C([CH2])C(O)[C]=C(14106)',
    structure = SMILES('[CH2]C([CH2])C(O)[C]=C'),
    E0 = (402.076,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2950,3100,1380,975,1025,1650,3615,1277.5,1000,1685,370,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,435.848,2021.89],'cm^-1')),
        HinderedRotor(inertia=(0.06962,'amu*angstrom^2'), symmetry=1, barrier=(9.25048,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0681715,'amu*angstrom^2'), symmetry=1, barrier=(9.19838,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0672189,'amu*angstrom^2'), symmetry=1, barrier=(9.26496,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000894746,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.522598,'amu*angstrom^2'), symmetry=1, barrier=(72.1474,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.471104,0.0723196,-6.81821e-05,3.55797e-08,-7.47937e-12,48490.1,33.5628], Tmin=(100,'K'), Tmax=(1153.67,'K')), NASAPolynomial(coeffs=[13.5471,0.0269817,-9.2323e-06,1.51378e-09,-9.71143e-14,45473.1,-31.39], Tmin=(1153.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(402.076,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(C)C([O])[C]=C(13089)',
    structure = SMILES('[CH2]C(C)C([O])[C]=C'),
    E0 = (427.354,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.000184687,'amu*angstrom^2'), symmetry=1, barrier=(2.09694,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0569979,'amu*angstrom^2'), symmetry=1, barrier=(18.9089,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.822538,'amu*angstrom^2'), symmetry=1, barrier=(18.9118,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.30494,'amu*angstrom^2'), symmetry=1, barrier=(101.38,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.474143,0.0681588,-5.43555e-05,2.2942e-08,-3.9065e-12,51533.6,32.2814], Tmin=(100,'K'), Tmax=(1403.13,'K')), NASAPolynomial(coeffs=[15.2075,0.0261572,-9.45395e-06,1.60788e-09,-1.0532e-13,47399.1,-43.7889], Tmin=(1403.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(427.354,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CC(O)C([CH2])[CH2](14107)',
    structure = SMILES('[CH]=CC(O)C([CH2])[CH2]'),
    E0 = (411.33,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,334.815],'cm^-1')),
        HinderedRotor(inertia=(0.00150802,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00150612,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0718407,'amu*angstrom^2'), symmetry=1, barrier=(5.69378,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0717336,'amu*angstrom^2'), symmetry=1, barrier=(5.70006,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00079,'amu*angstrom^2'), symmetry=1, barrier=(79.5764,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.227234,0.0736022,-6.81359e-05,3.39386e-08,-6.70021e-12,49615.4,34.3695], Tmin=(100,'K'), Tmax=(1273.54,'K')), NASAPolynomial(coeffs=[15.6976,0.0234608,-7.25125e-06,1.11061e-09,-6.82007e-14,45800.8,-43.5129], Tmin=(1273.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(411.33,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC([O])C([CH2])C(13090)',
    structure = SMILES('[CH]=CC([O])C([CH2])C'),
    E0 = (436.609,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,180,669.825],'cm^-1')),
        HinderedRotor(inertia=(0.179366,'amu*angstrom^2'), symmetry=1, barrier=(4.12398,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.175025,'amu*angstrom^2'), symmetry=1, barrier=(4.02418,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0560467,'amu*angstrom^2'), symmetry=1, barrier=(17.2225,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0524044,'amu*angstrom^2'), symmetry=1, barrier=(17.2001,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.632425,0.0648751,-3.91949e-05,2.96654e-09,4.13745e-12,52641.2,31.634], Tmin=(100,'K'), Tmax=(1003.67,'K')), NASAPolynomial(coeffs=[14.8465,0.0266915,-9.72509e-06,1.72212e-09,-1.18425e-13,48857.9,-41.626], Tmin=(1003.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(436.609,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = '[CH2][C]([CH2])C([O])C=C(14108)',
    structure = SMILES('[CH2][C]([CH2])C([O])C=C'),
    E0 = (547.169,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,360,370,350,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3010,987.5,1337.5,450,1655,402.646,402.677,402.721],'cm^-1')),
        HinderedRotor(inertia=(0.0010397,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00103973,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00103977,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00103974,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03559,0.0559221,-2.20741e-05,-1.37248e-08,1.04401e-11,65924.4,31.0676], Tmin=(100,'K'), Tmax=(948.46,'K')), NASAPolynomial(coeffs=[13.7126,0.0248125,-8.22705e-06,1.39167e-09,-9.43263e-14,62514.2,-34.7214], Tmin=(948.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(547.169,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCJ(C)CO) + radical(Isobutyl) + radical(CC(C)OJ) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C([CH2])[CH][O](6289)',
    structure = SMILES('[CH2]C([CH2])[CH][O]'),
    E0 = (502.995,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1350.5,1350.82],'cm^-1')),
        HinderedRotor(inertia=(0.114514,'amu*angstrom^2'), symmetry=1, barrier=(2.63291,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.114861,'amu*angstrom^2'), symmetry=1, barrier=(2.64089,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.115183,'amu*angstrom^2'), symmetry=1, barrier=(2.64829,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.82652,0.0538166,-7.94154e-05,6.96643e-08,-2.34631e-11,60568.9,23.1098], Tmin=(100,'K'), Tmax=(920.199,'K')), NASAPolynomial(coeffs=[4.45103,0.02707,-1.08135e-05,1.84966e-09,-1.17953e-13,60735.3,14.1949], Tmin=(920.199,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(502.995,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CCOJ) + radical(CCsJOH) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C=C([O])C([CH2])[CH2](14109)',
    structure = SMILES('[CH2]C=C([O])C([CH2])[CH2]'),
    E0 = (400.611,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3020,3040,3060,3080,3100,415,440,465,780,815,850,1435,1455,1475,900,1000,1100,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,3382.79,3382.79],'cm^-1')),
        HinderedRotor(inertia=(0.468181,'amu*angstrom^2'), symmetry=1, barrier=(82.6936,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.468106,'amu*angstrom^2'), symmetry=1, barrier=(82.692,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.46801,'amu*angstrom^2'), symmetry=1, barrier=(82.6931,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.75666,'amu*angstrom^2'), symmetry=1, barrier=(17.3971,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0943342,0.0714083,-6.61395e-05,3.22646e-08,-6.06012e-12,48335.3,32.6131], Tmin=(100,'K'), Tmax=(1472.12,'K')), NASAPolynomial(coeffs=[16.3866,0.0189518,-4.34676e-06,5.02967e-10,-2.46572e-14,44425.7,-49.2745], Tmin=(1472.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(400.611,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Isobutyl) + radical(Isobutyl) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]C([CH2])C([O])[C]=C(14110)',
    structure = SMILES('[CH2]C([CH2])C([O])[C]=C'),
    E0 = (632.437,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,342.784,342.808,342.818],'cm^-1')),
        HinderedRotor(inertia=(0.972513,'amu*angstrom^2'), symmetry=1, barrier=(81.0947,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00143421,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.31736e-05,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.97244,'amu*angstrom^2'), symmetry=1, barrier=(81.0956,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.5983,0.0687351,-6.36527e-05,3.22455e-08,-6.56092e-12,76192.2,32.915], Tmin=(100,'K'), Tmax=(1191.99,'K')), NASAPolynomial(coeffs=[13.6634,0.0248919,-8.48001e-06,1.38779e-09,-8.89867e-14,73077.5,-32.4109], Tmin=(1191.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(632.437,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(CC(C)OJ) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=CC([O])C([CH2])[CH2](14111)',
    structure = SMILES('[CH]=CC([O])C([CH2])[CH2]'),
    E0 = (641.691,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3120,650,792.5,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3010,987.5,1337.5,450,1655,753.228,3572.91],'cm^-1')),
        HinderedRotor(inertia=(0.65245,'amu*angstrom^2'), symmetry=1, barrier=(15.0011,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00545916,'amu*angstrom^2'), symmetry=1, barrier=(2.21309,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.64471,'amu*angstrom^2'), symmetry=1, barrier=(83.799,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.64637,'amu*angstrom^2'), symmetry=1, barrier=(83.8373,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.33989,0.0701687,-6.40515e-05,3.10832e-08,-5.9508e-12,77318.1,33.7753], Tmin=(100,'K'), Tmax=(1334.7,'K')), NASAPolynomial(coeffs=[15.8225,0.0213623,-6.49653e-06,9.84503e-10,-6.00917e-14,73399.5,-44.5864], Tmin=(1334.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(641.691,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl) + radical(CC(C)OJ) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C([CH2])C1[CH]CO1(14112)',
    structure = SMILES('[CH2]C([CH2])C1[CH]CO1'),
    E0 = (420.722,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49086,0.0422429,2.99604e-05,-7.96907e-08,3.94762e-11,50704.1,27.9653], Tmin=(100,'K'), Tmax=(848.199,'K')), NASAPolynomial(coeffs=[14.1737,0.0214636,-2.31712e-06,-6.90961e-11,1.79734e-14,47148.6,-39.4103], Tmin=(848.199,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(420.722,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'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) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C1CC[CH]C1[O](14113)',
    structure = SMILES('[CH2]C1CC[CH]C1[O]'),
    E0 = (338.379,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.86908,0.0249558,7.99202e-05,-1.23814e-07,5.02712e-11,40794.4,26.9727], Tmin=(100,'K'), Tmax=(935.907,'K')), NASAPolynomial(coeffs=[15.4391,0.0227302,-5.89906e-06,9.88712e-10,-7.41746e-14,35811.8,-50.645], Tmin=(935.907,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(338.379,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopentane) + radical(Isobutyl) + radical(CCJCO) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=CC([O])C(=C)C(13076)',
    structure = SMILES('C=CC([O])C(=C)C'),
    E0 = (102.222,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,305.856,305.874,305.887],'cm^-1')),
        HinderedRotor(inertia=(0.00180199,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.229111,'amu*angstrom^2'), symmetry=1, barrier=(15.2121,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.229143,'amu*angstrom^2'), symmetry=1, barrier=(15.2122,'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=[0.74711,0.0621759,-3.82005e-05,8.47504e-09,2.59861e-13,12419.4,28.1522], Tmin=(100,'K'), Tmax=(1203.84,'K')), NASAPolynomial(coeffs=[14.2703,0.0291961,-1.20014e-05,2.21458e-09,-1.52915e-13,8297.23,-43.1956], Tmin=(1203.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(102.222,'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)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C(=C)C(O)C=C(14114)',
    structure = SMILES('[CH2]C(=C)C(O)C=C'),
    E0 = (23.3607,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.657256,0.0629412,-3.36099e-05,-1.44424e-09,4.93388e-12,2939.09,28.2456], Tmin=(100,'K'), Tmax=(1052.98,'K')), NASAPolynomial(coeffs=[15.3657,0.0269594,-1.06895e-05,1.98496e-09,-1.39801e-13,-1261.23,-48.71], Tmin=(1052.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(23.3607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C(C)C(=O)C=C(13077)',
    structure = SMILES('[CH2]C(C)C(=O)C=C'),
    E0 = (29.0594,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,375,552.5,462.5,1710,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,260.7,260.703],'cm^-1')),
        HinderedRotor(inertia=(0.00248027,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153022,'amu*angstrom^2'), symmetry=1, barrier=(7.38019,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153018,'amu*angstrom^2'), symmetry=1, barrier=(7.38022,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153022,'amu*angstrom^2'), symmetry=1, barrier=(7.38019,'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=[1.56643,0.0631708,-3.25069e-05,-4.18032e-08,5.46129e-11,3572.95,24.0781], Tmin=(100,'K'), Tmax=(486.331,'K')), NASAPolynomial(coeffs=[5.48411,0.0453207,-2.178e-05,4.25822e-09,-3.01897e-13,3021.93,6.25425], Tmin=(486.331,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.0594,'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-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(CJC(C)C=O)"""),
)

species(
    label = '[CH2]C[C]([O])C([CH2])[CH2](11863)',
    structure = SMILES('[CH2]C[C]([O])C([CH2])[CH2]'),
    E0 = (652.37,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3020,3040,3060,3080,3100,415,440,465,780,815,850,1435,1455,1475,900,1000,1100,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,360,370,350,238.258,873.38,1806.78],'cm^-1')),
        HinderedRotor(inertia=(0.103323,'amu*angstrom^2'), symmetry=1, barrier=(3.37138,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103323,'amu*angstrom^2'), symmetry=1, barrier=(3.37138,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103323,'amu*angstrom^2'), symmetry=1, barrier=(3.37138,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103323,'amu*angstrom^2'), symmetry=1, barrier=(3.37138,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103323,'amu*angstrom^2'), symmetry=1, barrier=(3.37138,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 6,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.662136,0.0780079,-8.16324e-05,4.06205e-08,-3.49087e-12,78578.2,32.0789], Tmin=(100,'K'), Tmax=(674.806,'K')), NASAPolynomial(coeffs=[10.363,0.0338541,-1.31587e-05,2.28884e-09,-1.5085e-13,76965,-13.1587], Tmin=(674.806,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(652.37,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(C2CsJOH) + radical(RCCJ) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]CC([O])[C]([CH2])[CH2](14115)',
    structure = SMILES('[CH2]CC([O])[C]([CH2])[CH2]'),
    E0 = (628.316,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3020,3040,3060,3080,3100,415,440,465,780,815,850,1435,1455,1475,900,1000,1100,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,360,370,350,244.326,856.888,1954.6],'cm^-1')),
        HinderedRotor(inertia=(0.0973504,'amu*angstrom^2'), symmetry=1, barrier=(3.30984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0973504,'amu*angstrom^2'), symmetry=1, barrier=(3.30984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0973504,'amu*angstrom^2'), symmetry=1, barrier=(3.30984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0973504,'amu*angstrom^2'), symmetry=1, barrier=(3.30984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0973504,'amu*angstrom^2'), symmetry=1, barrier=(3.30984,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 6,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.625418,0.0687184,-5.81315e-05,2.76496e-08,-5.40114e-12,75695.1,32.9429], Tmin=(100,'K'), Tmax=(1223.23,'K')), NASAPolynomial(coeffs=[12.4575,0.0300273,-1.06861e-05,1.79166e-09,-1.16389e-13,72800.4,-26.5241], Tmin=(1223.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(628.316,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CCJ(C)CO) + radical(Isobutyl) + radical(CC(C)OJ) + radical(RCCJ)"""),
)

species(
    label = '[CH2][C]([CH2])C([O])[CH]C(14116)',
    structure = SMILES('[CH2][C]([CH2])C([O])[CH]C'),
    E0 = (622.972,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,360,370,350,302.146,926.584,2141.93],'cm^-1')),
        HinderedRotor(inertia=(0.0790445,'amu*angstrom^2'), symmetry=1, barrier=(3.25701,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0790445,'amu*angstrom^2'), symmetry=1, barrier=(3.25701,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0790445,'amu*angstrom^2'), symmetry=1, barrier=(3.25701,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0790445,'amu*angstrom^2'), symmetry=1, barrier=(3.25701,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0790445,'amu*angstrom^2'), symmetry=1, barrier=(3.25701,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 6,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.865972,0.0617992,-3.57399e-05,1.80426e-09,4.51975e-12,75045.5,32.7894], Tmin=(100,'K'), Tmax=(955.818,'K')), NASAPolynomial(coeffs=[12.5626,0.0291323,-1.00271e-05,1.69251e-09,-1.12597e-13,72065.7,-27.0023], Tmin=(955.818,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(622.972,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(Isobutyl) + radical(Isobutyl) + radical(CCJ(C)CO) + radical(CCJCO)"""),
)

species(
    label = '[CH2][CH]CC([O])C=C(12801)',
    structure = SMILES('[CH2][CH]CC([O])C=C'),
    E0 = (393.164,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,335.453,1351.14,1360.57,1364.23],'cm^-1')),
        HinderedRotor(inertia=(0.0915869,'amu*angstrom^2'), symmetry=1, barrier=(7.3102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0888427,'amu*angstrom^2'), symmetry=1, barrier=(7.30888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00210686,'amu*angstrom^2'), symmetry=1, barrier=(0.171365,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.232374,'amu*angstrom^2'), symmetry=1, barrier=(18.5645,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.11089,0.0607652,-4.15362e-05,1.4774e-08,-2.19158e-12,47392.6,32.5333], Tmin=(100,'K'), Tmax=(1523.24,'K')), NASAPolynomial(coeffs=[12.028,0.032097,-1.33054e-05,2.41832e-09,-1.63715e-13,44066.8,-24.7298], Tmin=(1523.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(393.164,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(RCCJ) + radical(RCCJC)"""),
)

species(
    label = 'C=CC([O])C1CC1(14117)',
    structure = SMILES('C=CC([O])C1CC1'),
    E0 = (147.027,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.35936,0.0379511,4.60947e-05,-8.9197e-08,3.7237e-11,17796.5,26.3937], Tmin=(100,'K'), Tmax=(965.017,'K')), NASAPolynomial(coeffs=[17.0621,0.022698,-7.65859e-06,1.45127e-09,-1.09982e-13,12445.3,-60.8268], Tmin=(965.017,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(147.027,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C1COC1C=C(12811)',
    structure = SMILES('[CH2]C1COC1C=C'),
    E0 = (143.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.59541,0.03536,5.30461e-05,-1.02418e-07,4.6016e-11,17324.2,24.6882], Tmin=(100,'K'), Tmax=(886.078,'K')), NASAPolynomial(coeffs=[15.3445,0.0208256,-2.81533e-06,1.51337e-10,-4.35788e-15,13021.7,-50.5097], Tmin=(886.078,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(Isobutyl)"""),
)

species(
    label = '[CH2][CH]C([O])C=C(12981)',
    structure = SMILES('[CH2][CH]C([O])C=C'),
    E0 = (422.4,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3010,987.5,1337.5,450,1655,428.867,429.171,429.371],'cm^-1')),
        HinderedRotor(inertia=(0.000918941,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000913486,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000914092,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.60895,0.0422577,-5.68633e-06,-2.30486e-08,1.17467e-11,50898.2,28.2634], Tmin=(100,'K'), Tmax=(1004.13,'K')), NASAPolynomial(coeffs=[12.9323,0.0204273,-7.84702e-06,1.47165e-09,-1.05826e-13,47450.7,-32.2553], Tmin=(1004.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(422.4,'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)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

species(
    label = 'O(T)(63)',
    structure = SMILES('[O]'),
    E0 = (243.034,'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-24,29230.2,4.09104], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29230.2,4.09104], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.034,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O(T)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = '[CH2]C=CC([CH2])[CH2](6304)',
    structure = SMILES('[CH2]C=CC([CH2])[CH2]'),
    E0 = (477.364,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3020,3040,3060,3080,3100,415,440,465,780,815,850,1435,1455,1475,900,1000,1100,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,397.355],'cm^-1')),
        HinderedRotor(inertia=(0.00106789,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.638551,'amu*angstrom^2'), symmetry=1, barrier=(72.6915,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00318697,'amu*angstrom^2'), symmetry=1, barrier=(7.6409,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.642647,'amu*angstrom^2'), symmetry=1, barrier=(72.6892,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.1357,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36913,0.0491307,-9.81018e-06,-2.3684e-08,1.37807e-11,57516.4,26.4779], Tmin=(100,'K'), Tmax=(924.202,'K')), NASAPolynomial(coeffs=[11.9922,0.0255949,-8.03368e-06,1.30778e-09,-8.67286e-14,54594.4,-29.1199], Tmin=(924.202,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(477.364,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'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(Allyl_P) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH]C([CH2])C([O])C=C(14118)',
    structure = SMILES('[CH]C([CH2])C([O])C=C'),
    E0 = (637.728,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3010,987.5,1337.5,450,1655,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.666634,0.0642604,-4.15631e-05,4.67539e-09,3.89981e-12,76829,32.112], Tmin=(100,'K'), Tmax=(991.741,'K')), NASAPolynomial(coeffs=[15.384,0.0236453,-8.48411e-06,1.49713e-09,-1.03208e-13,72988,-43.4161], Tmin=(991.741,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(637.728,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(CCJ2_triplet) + radical(Isobutyl)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.64289,'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="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-8.64289,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: primaryThermoLibrary"""),
)

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 = 'He',
    structure = SMILES('[He]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (4.0026,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(84.8076,'J/mol'), sigma=(2.576,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], 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="""He""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'Ar',
    structure = SMILES('[Ar]'),
    E0 = (-6.19738,'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=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], 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="""Ar""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (394.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (502.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (465.681,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (476.815,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (483.592,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (522.647,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (394.595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (422.2,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (535.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (536.083,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (557.167,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (512.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (469.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (544.053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (471.663,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (455.639,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (469.649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (574.585,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (758.974,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (792.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (612.415,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (844.241,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (853.496,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (527.105,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (509.237,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (417.456,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (457.995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (457.995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (674.671,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (691.717,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (647.945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (551.913,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (402.684,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (402.879,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (838.086,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (884.245,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (849.532,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C=C(87)', 'C=CC=O(5269)'],
    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([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C([CH2])C1OC1[CH2](14100)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(108.156,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_2H_pri;radadd_intra] for rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C1CC([CH2])C1[O](14101)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.04e+10,'s^-1'), n=0.21, Ea=(71.0862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 156 used for R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H
Exact match found for rate rule [R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(8)', '[CH2]C(=C)C([O])C=C(14102)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(170.395,'m^3/(mol*s)'), n=1.5621, Ea=(11.2886,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(8)', '[CH2]C([CH2])C(=O)C=C(14103)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.97e+07,'cm^3/(mol*s)'), n=1.88, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2826 used for CO-CdCs_O;HJ
Exact match found for rate rule [CO-CdCs_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH2(T)(28)', 'C=CC([O])C=C(12632)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(8.34e+07,'cm^3/(mol*s)'), n=1.64, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;Y_1centerbirad] for rate rule [Cds-CsH_Cds-HH;CH2_triplet]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from -5.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]C=C(87)', '[CH2]C=C[O](5266)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00179511,'m^3/(mol*s)'), n=2.50446, Ea=(146.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from 142.9 to 146.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=CC=O(5269)', '[CH2][CH][CH2](6136)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS8',
    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="""Estimated using template [CO-CdH_O;YJ] for rate rule [CO-CdH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=C(64)', '[CH2]C([CH2])C=O(6124)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2339.95,'m^3/(mol*s)'), n=0.573452, Ea=(58.2237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CJ] for rate rule [CO-CsH_O;CdsJ-H]
Euclidian distance = 2.82842712475
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2][C](C)C([O])C=C(13087)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(34962.3,'s^-1'), n=2.56136, Ea=(141.488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C=C(O)C([CH2])[CH2](14104)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.52488e+09,'s^-1'), n=1.21745, Ea=(162.572,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cd] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cd]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C=C([O])C([CH2])C(13088)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2][C]([CH2])C(O)C=C(14105)'],
    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([CH2])C(O)[C]=C(14106)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['[CH2]C(C)C([O])[C]=C(13089)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CC(O)C([CH2])[CH2](14107)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=CC([O])C([CH2])C(13090)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS17',
    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;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C=C[O](5266)', '[CH2][CH][CH2](6136)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.9789e+07,'m^3/(mol*s)'), n=-0.126319, 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 -15.6 to -15.6 kJ/mol.
Ea raised from -15.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['H(8)', '[CH2][C]([CH2])C([O])C=C(14108)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(4.34078e+06,'m^3/(mol*s)'), n=0.278577, 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 = 'reaction20',
    reactants = ['[CH]=C(64)', '[CH2]C([CH2])[CH][O](6289)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['H(8)', '[CH2]C=C([O])C([CH2])[CH2](14109)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(4.34078e+06,'m^3/(mol*s)'), n=0.278577, 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 = 'reaction22',
    reactants = ['H(8)', '[CH2]C([CH2])C([O])[C]=C(14110)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['H(8)', '[CH]=CC([O])C([CH2])[CH2](14111)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS23',
    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 = 'reaction24',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C([CH2])C1[CH]CO1(14112)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.15968e+08,'s^-1'), n=1.10215, Ea=(132.51,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_pri_2H;radadd_intra] for rate rule [R4_S_D;doublebond_intra_pri_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C1CC[CH]C1[O](14113)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.24e+09,'s^-1'), n=0.63, Ea=(114.642,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 3 used for R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['C=CC([O])C(=C)C(13076)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C(=C)C(O)C=C(14114)'],
    transitionState = 'TS27',
    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 = 'reaction28',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C(C)C(=O)C=C(13077)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['[CH2]C[C]([O])C([CH2])[CH2](11863)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(4.48818e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]CC([O])[C]([CH2])[CH2](14115)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS30',
    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 = 'reaction31',
    reactants = ['[CH2][C]([CH2])C([O])[CH]C(14116)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.54267e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2][CH]CC([O])C=C(12801)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2.66e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCsCJ;CsJ-HH;C]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['C=CC([O])C1CC1(14117)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]C([CH2])C([O])C=C(12805)'],
    products = ['[CH2]C1COC1C=C(12811)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(3.24e+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
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction35',
    reactants = ['CH2(T)(28)', '[CH2][CH]C([O])C=C(12981)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1.14854e+06,'m^3/(mol*s)'), n=0.575199, Ea=(34.3157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction36',
    reactants = ['O(T)(63)', '[CH2]C=CC([CH2])[CH2](6304)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(93609.6,'m^3/(mol*s)'), n=1.13083, Ea=(163.847,'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/H/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction37',
    reactants = ['H(8)', '[CH]C([CH2])C([O])C=C(14118)'],
    products = ['[CH2]C([CH2])C([O])C=C(12805)'],
    transitionState = 'TS37',
    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"""),
)

network(
    label = '3566',
    isomers = [
        '[CH2]C([CH2])C([O])C=C(12805)',
    ],
    reactants = [
        ('[CH2]C=C(87)', 'C=CC=O(5269)'),
    ],
    bathGas = {
        'N2': 0.25,
        'Ne': 0.25,
        'He': 0.25,
        'Ar': 0.25,
    },
)

pressureDependence(
    label = '3566',
    Tmin = (1200,'K'),
    Tmax = (1500,'K'),
    Tcount = 10,
    Tlist = ([1201.48,1213.22,1236.21,1269.31,1310.55,1356.92,1404.16,1447.02,1479.84,1497.7],'K'),
    Pmin = (1,'atm'),
    Pmax = (10,'atm'),
    Pcount = 10,
    Plist = ([1.02771,1.14872,1.41959,1.89986,2.67608,3.83649,5.40396,7.23219,8.93758,9.98989],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

