species(
    label = '[CH2]CC([CH2])(O)C(=O)CC(6318)',
    structure = SMILES('[CH2]CC([CH2])(O)C(=O)CC'),
    E0 = (-94.3227,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,180,1600,1714.53,2796.77,3200],'cm^-1')),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.33096,0.122451,-0.000154591,1.07306e-07,-3.00235e-11,-11157.1,37.1524], Tmin=(100,'K'), Tmax=(871.218,'K')), NASAPolynomial(coeffs=[15.83,0.0436639,-1.89463e-05,3.51334e-09,-2.41133e-13,-14147.4,-43.2742], Tmin=(871.218,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-94.3227,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = 'C2H4(21)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=C(O)C(=O)CC(4626)',
    structure = SMILES('C=C(O)C(=O)CC'),
    E0 = (-358.468,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,332.629,332.633],'cm^-1')),
        HinderedRotor(inertia=(0.152178,'amu*angstrom^2'), symmetry=1, barrier=(11.9524,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152152,'amu*angstrom^2'), symmetry=1, barrier=(11.9478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152157,'amu*angstrom^2'), symmetry=1, barrier=(11.9534,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152209,'amu*angstrom^2'), symmetry=1, barrier=(11.954,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4071.48,'J/mol'), sigma=(6.49965,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=635.96 K, Pc=33.65 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.785843,0.0702816,-6.54766e-05,3.23543e-08,-6.53762e-12,-42997.7,22.9463], Tmin=(100,'K'), Tmax=(1175.98,'K')), NASAPolynomial(coeffs=[12.9689,0.0288414,-1.26178e-05,2.38822e-09,-1.6711e-13,-45863,-37.8049], Tmin=(1175.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-358.468,'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-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C(O)=C([O])CC(4557)',
    structure = SMILES('[CH2]C(O)=C([O])CC'),
    E0 = (-184.943,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,402.631,402.631],'cm^-1')),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100034,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4303.36,'J/mol'), sigma=(7.05412,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=672.18 K, Pc=27.82 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.516209,0.0797578,-7.96062e-05,3.90546e-08,-7.19184e-12,-22064.1,30.4076], Tmin=(100,'K'), Tmax=(1528.49,'K')), NASAPolynomial(coeffs=[20.9225,0.0119894,-1.65417e-06,6.23996e-11,2.30461e-15,-27255.3,-77.6604], Tmin=(1528.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.943,'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(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]CC1(O)CC1([O])CC(6375)',
    structure = SMILES('[CH2]CC1(O)CC1([O])CC'),
    E0 = (0.205831,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.952258,0.0959101,-6.87506e-05,1.56802e-08,2.31556e-12,214.421,35.0715], Tmin=(100,'K'), Tmax=(1017.56,'K')), NASAPolynomial(coeffs=[21.1923,0.0332227,-1.22553e-05,2.19564e-09,-1.5225e-13,-5553.54,-78.3464], Tmin=(1017.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(0.205831,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(RCCJ) + radical(CC(C)2OJ)"""),
)

species(
    label = '[CH2]C1(O)CCC1([O])CC(6376)',
    structure = SMILES('[CH2]C1(O)CCC1([O])CC'),
    E0 = (2.55627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.00567,0.0966365,-6.82823e-05,1.53164e-08,2.2112e-12,499.352,33.3304], Tmin=(100,'K'), Tmax=(1032.14,'K')), NASAPolynomial(coeffs=[21.3478,0.0342745,-1.292e-05,2.33724e-09,-1.62622e-13,-5407.67,-81.4813], Tmin=(1032.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.55627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(CJC(C)2O) + radical(CC(C)2OJ)"""),
)

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

species(
    label = '[CH2]C(O)(C=C)C(=O)CC(6377)',
    structure = SMILES('[CH2]C(O)(C=C)C(=O)CC'),
    E0 = (-171.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,180,180,180,180,1600,1706.04,2810.13,3200],'cm^-1')),
        HinderedRotor(inertia=(0.154561,'amu*angstrom^2'), symmetry=1, barrier=(3.55366,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154561,'amu*angstrom^2'), symmetry=1, barrier=(3.55366,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154561,'amu*angstrom^2'), symmetry=1, barrier=(3.55366,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154561,'amu*angstrom^2'), symmetry=1, barrier=(3.55366,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154561,'amu*angstrom^2'), symmetry=1, barrier=(3.55366,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154561,'amu*angstrom^2'), symmetry=1, barrier=(3.55366,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.749509,0.113763,-0.000140295,8.89869e-08,-1.85042e-11,-20441.3,33.559], Tmin=(100,'K'), Tmax=(647.718,'K')), NASAPolynomial(coeffs=[12.7354,0.0463508,-2.09198e-05,3.93392e-09,-2.71362e-13,-22521,-28.2104], Tmin=(647.718,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-171.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=CC(O)(C=O)CJ)"""),
)

species(
    label = 'C2H4(T)(94)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C2H5CO(71)',
    structure = SMILES('CC[C]=O'),
    E0 = (-44.1874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,1855,455,950],'cm^-1')),
        HinderedRotor(inertia=(0.192008,'amu*angstrom^2'), symmetry=1, barrier=(4.41465,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.191563,'amu*angstrom^2'), symmetry=1, barrier=(4.40441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.91313,0.0225012,-8.59328e-06,4.80319e-10,2.48743e-13,-5274.24,14.655], Tmin=(100,'K'), Tmax=(1673.18,'K')), NASAPolynomial(coeffs=[7.46306,0.0158512,-6.42141e-06,1.12499e-09,-7.32055e-14,-7388.54,-11.406], Tmin=(1673.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-44.1874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""CH3CH2CO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]CC(=C)O(2448)',
    structure = SMILES('[CH2]CC(=C)O'),
    E0 = (-25.834,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3615,1277.5,1000,3000,3100,440,815,1455,1000,350,440,435,1725,274.557],'cm^-1')),
        HinderedRotor(inertia=(0.304399,'amu*angstrom^2'), symmetry=1, barrier=(16.1045,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00226007,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.303304,'amu*angstrom^2'), symmetry=1, barrier=(16.1112,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0978,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69129,0.0396878,-1.99214e-06,-3.1981e-08,1.70159e-11,-3013.83,20.2085], Tmin=(100,'K'), Tmax=(939.351,'K')), NASAPolynomial(coeffs=[14.5592,0.0127293,-3.39432e-06,5.61156e-10,-4.09279e-14,-6659.45,-47.6038], Tmin=(939.351,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-25.834,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJ)"""),
)

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

species(
    label = '[CH2]CC(=C)C(=O)CC(6378)',
    structure = SMILES('[CH2]CC(=C)C(=O)CC'),
    E0 = (-12.6531,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.908252,0.0751026,-6.27472e-05,3.56162e-08,-9.99006e-12,-1416.7,29.9207], Tmin=(100,'K'), Tmax=(789.369,'K')), NASAPolynomial(coeffs=[4.64136,0.0561855,-2.67995e-05,5.25599e-09,-3.74616e-13,-2006.06,12.7936], Tmin=(789.369,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-12.6531,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cd-CdCs(CO)) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsHH) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C(O)([CH]C)C(=O)CC(6379)',
    structure = SMILES('[CH2]C(O)([CH]C)C(=O)CC'),
    E0 = (-99.667,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,180,180,180,180,1600,1754.16,2755.36,3200],'cm^-1')),
        HinderedRotor(inertia=(0.156202,'amu*angstrom^2'), symmetry=1, barrier=(3.5914,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156202,'amu*angstrom^2'), symmetry=1, barrier=(3.5914,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156202,'amu*angstrom^2'), symmetry=1, barrier=(3.5914,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156202,'amu*angstrom^2'), symmetry=1, barrier=(3.5914,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156202,'amu*angstrom^2'), symmetry=1, barrier=(3.5914,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156202,'amu*angstrom^2'), symmetry=1, barrier=(3.5914,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156202,'amu*angstrom^2'), symmetry=1, barrier=(3.5914,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.16691,0.116456,-0.000135482,8.5667e-08,-2.18244e-11,-11803.5,37.2714], Tmin=(100,'K'), Tmax=(953.997,'K')), NASAPolynomial(coeffs=[16.727,0.0414301,-1.75175e-05,3.23263e-09,-2.22295e-13,-15217.7,-48.2139], Tmin=(953.997,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-99.667,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCJCO) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = '[CH2]CC(C)([O])C(=O)CC(6380)',
    structure = SMILES('[CH2]CC(C)([O])C(=O)CC'),
    E0 = (-63.9514,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3000,3100,440,815,1455,1000,375,552.5,462.5,1710,180,180,180,246.448,902.038,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.167479,'amu*angstrom^2'), symmetry=1, barrier=(3.85068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.167479,'amu*angstrom^2'), symmetry=1, barrier=(3.85068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.167479,'amu*angstrom^2'), symmetry=1, barrier=(3.85068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.167479,'amu*angstrom^2'), symmetry=1, barrier=(3.85068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.167479,'amu*angstrom^2'), symmetry=1, barrier=(3.85068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.167479,'amu*angstrom^2'), symmetry=1, barrier=(3.85068,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.661991,0.110395,-0.000144823,1.17506e-07,-3.95708e-11,-7531.21,37.5391], Tmin=(100,'K'), Tmax=(799.473,'K')), NASAPolynomial(coeffs=[8.91304,0.054407,-2.46143e-05,4.62194e-09,-3.17777e-13,-8803.94,-4.89681], Tmin=(799.473,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-63.9514,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CC(C)(C=O)OJ) + radical(RCCJ)"""),
)

species(
    label = '[CH2][CH]C(C)(O)C(=O)CC(6381)',
    structure = SMILES('[CH2][CH]C(C)(O)C(=O)CC'),
    E0 = (-106.032,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.610608,0.105225,-0.000112633,6.82604e-08,-1.71083e-11,-12589.9,37.447], Tmin=(100,'K'), Tmax=(957.366,'K')), NASAPolynomial(coeffs=[13.5431,0.0460886,-1.99771e-05,3.73837e-09,-2.59295e-13,-15299.9,-30.2196], Tmin=(957.366,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-106.032,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCJCO) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C([O])(CC)C(=O)CC(6382)',
    structure = SMILES('[CH2]C([O])(CC)C(=O)CC'),
    E0 = (-57.5864,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.14959,0.120757,-0.000164319,1.30009e-07,-4.18924e-11,-6747.73,37.1205], Tmin=(100,'K'), Tmax=(809.593,'K')), NASAPolynomial(coeffs=[12.0168,0.0498885,-2.22369e-05,4.13585e-09,-2.82422e-13,-8688.98,-22.4412], Tmin=(809.593,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-57.5864,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CC(C)(C=O)OJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = '[CH2]CC(C)(O)C(=O)[CH]C(6383)',
    structure = SMILES('[CH2]CC(C)(O)C([O])=CC'),
    E0 = (-169.462,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.995548,0.101429,-9.48386e-05,4.7071e-08,-9.33604e-12,-20194.6,39.199], Tmin=(100,'K'), Tmax=(1221.22,'K')), NASAPolynomial(coeffs=[19.4496,0.0344627,-1.25861e-05,2.16939e-09,-1.44119e-13,-25188.2,-63.5228], Tmin=(1221.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-169.462,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C(O)(CC)C(=O)[CH]C(6384)',
    structure = SMILES('[CH2]C(O)(CC)C([O])=CC'),
    E0 = (-161.265,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.994001,0.104765,-0.000103376,5.45944e-08,-1.15572e-11,-19211.5,38.2821], Tmin=(100,'K'), Tmax=(1144.58,'K')), NASAPolynomial(coeffs=[18.561,0.0364255,-1.38151e-05,2.4293e-09,-1.63246e-13,-23688,-58.7], Tmin=(1144.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-161.265,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(C=CC(C)(O)CJ)"""),
)

species(
    label = '[CH2]CC(=O)C(C)(O)C[CH2](6385)',
    structure = SMILES('[CH2]CC(=O)C(C)(O)C[CH2]'),
    E0 = (-94.3449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.0312,0.116489,-0.000143997,1.00823e-07,-2.88326e-11,-11171.1,37.0945], Tmin=(100,'K'), Tmax=(848.692,'K')), NASAPolynomial(coeffs=[13.7946,0.0466184,-2.05148e-05,3.83227e-09,-2.64164e-13,-13687.8,-32.0002], Tmin=(848.692,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-94.3449,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(CJCC=O)"""),
)

species(
    label = '[CH2]CC(=O)C([CH2])(O)CC(6386)',
    structure = SMILES('[CH2]CC(=O)C([CH2])(O)CC'),
    E0 = (-87.98,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,180,1600,1719.25,2791.58,3200],'cm^-1')),
        HinderedRotor(inertia=(0.155109,'amu*angstrom^2'), symmetry=1, barrier=(3.56625,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155109,'amu*angstrom^2'), symmetry=1, barrier=(3.56625,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155109,'amu*angstrom^2'), symmetry=1, barrier=(3.56625,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155109,'amu*angstrom^2'), symmetry=1, barrier=(3.56625,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155109,'amu*angstrom^2'), symmetry=1, barrier=(3.56625,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155109,'amu*angstrom^2'), symmetry=1, barrier=(3.56625,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155109,'amu*angstrom^2'), symmetry=1, barrier=(3.56625,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.5604,0.127403,-0.000165739,1.16777e-07,-3.29085e-11,-10385.9,36.8214], Tmin=(100,'K'), Tmax=(867.868,'K')), NASAPolynomial(coeffs=[16.9795,0.0419519,-1.80478e-05,3.32427e-09,-2.26943e-13,-13603.9,-49.9954], Tmin=(867.868,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-87.98,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJCC=O) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = '[CH2]CC1(O)CO[C]1CC(6387)',
    structure = SMILES('[CH2]CC1(O)CO[C]1CC'),
    E0 = (-8.58724,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.457327,0.0954166,-8.15762e-05,3.24598e-08,-2.01583e-12,-869.621,33.9717], Tmin=(100,'K'), Tmax=(835.648,'K')), NASAPolynomial(coeffs=[14.4731,0.0407198,-1.34982e-05,2.1644e-09,-1.37253e-13,-3950.49,-38.8817], Tmin=(835.648,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.58724,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(RCCJ) + radical(C2CsJOCs)"""),
)

species(
    label = '[CH2]C1(O)CCO[C]1CC(6388)',
    structure = SMILES('[CH2]C1(O)CCO[C]1CC'),
    E0 = (-80.2798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.486945,0.0938945,-7.44939e-05,2.47507e-08,4.17474e-13,-9489.26,29.9259], Tmin=(100,'K'), Tmax=(868.258,'K')), NASAPolynomial(coeffs=[15.3008,0.0397038,-1.29076e-05,2.05942e-09,-1.30936e-13,-12929.7,-48.0353], Tmin=(868.258,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-80.2798,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran) + radical(CJC(C)2O) + radical(C2CsJOCs)"""),
)

species(
    label = 'CH3CH2OH(54)',
    structure = SMILES('CCO'),
    E0 = (-248.759,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.00248522,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.168417,'amu*angstrom^2'), symmetry=1, barrier=(8.09857,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (46.0684,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3014.83,'J/mol'), sigma=(4.53,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.8587,-0.00374017,6.95554e-05,-8.86548e-08,3.51688e-11,-29996.1,4.80185], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.56244,0.0152042,-5.38968e-06,8.6225e-10,-5.12898e-14,-31525.6,-9.47302], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-248.759,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""CH3CH2OH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]CC([CH2])=C=O(6389)',
    structure = SMILES('[CH2]CC(=C)[C]=O'),
    E0 = (221.523,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1855,455,950,3000,3100,440,815,1455,1000,350,440,435,1725,683.34],'cm^-1')),
        HinderedRotor(inertia=(0.0381818,'amu*angstrom^2'), symmetry=1, barrier=(14.036,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.221155,'amu*angstrom^2'), symmetry=1, barrier=(5.08479,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.611979,'amu*angstrom^2'), symmetry=1, barrier=(14.0706,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.18027,0.0453907,-3.1956e-05,1.12383e-08,-1.69542e-12,26703.4,21.5723], Tmin=(100,'K'), Tmax=(1416.53,'K')), NASAPolynomial(coeffs=[8.23041,0.0283063,-1.38649e-05,2.724e-09,-1.92764e-13,24989.4,-9.7229], Tmin=(1416.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(221.523,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cd-CdCs(CO)) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H) + radical(RCCJ) + radical(C=C(C)CJ=O)"""),
)

species(
    label = 'C=CC(C)(O)C(=O)CC(6390)',
    structure = SMILES('C=CC(C)(O)C(=O)CC'),
    E0 = (-384.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.555204,0.105073,-0.000113386,7.04457e-08,-1.82491e-11,-46088.8,32.7744], Tmin=(100,'K'), Tmax=(924.262,'K')), NASAPolynomial(coeffs=[12.5595,0.0483165,-2.1276e-05,4.00796e-09,-2.78855e-13,-48513.1,-29.4639], Tmin=(924.262,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-384.533,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]CC([CH2])(O)C(C)=O(6391)',
    structure = SMILES('[CH2]CC([CH2])(O)C(C)=O'),
    E0 = (-68.9058,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.537568,0.100191,-0.00011553,7.05957e-08,-1.71827e-11,-8124.31,32.9668], Tmin=(100,'K'), Tmax=(1002.28,'K')), NASAPolynomial(coeffs=[16.6387,0.0316409,-1.29371e-05,2.35516e-09,-1.61048e-13,-11567.3,-49.9374], Tmin=(1002.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-68.9058,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = '[CH2]CC[C](O)C(=O)CC(6317)',
    structure = SMILES('[CH2]CCC(O)=C([O])CC'),
    E0 = (-185.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.04167,0.0985553,-7.5703e-05,1.99875e-08,1.81373e-12,-22062.6,38.5379], Tmin=(100,'K'), Tmax=(986.903,'K')), NASAPolynomial(coeffs=[21.9004,0.0306826,-1.0713e-05,1.87027e-09,-1.2852e-13,-27813.9,-78.0381], Tmin=(986.903,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-185.039,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(RCCJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]C[C](O)CC(=O)CC(6392)',
    structure = SMILES('[CH2]C[C](O)CC(=O)CC'),
    E0 = (-121.768,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.905198,0.119765,-0.000177602,1.57211e-07,-5.55608e-11,-14480.1,37.9768], Tmin=(100,'K'), Tmax=(831.422,'K')), NASAPolynomial(coeffs=[7.33986,0.0582859,-2.73324e-05,5.16473e-09,-3.54157e-13,-15097.2,4.25512], Tmin=(831.422,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-121.768,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(C2CsJOH)"""),
)

species(
    label = 'CCC(=O)C1(O)CCC1(6319)',
    structure = SMILES('CCC(=O)C1(O)CCC1'),
    E0 = (-353.003,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.480868,0.0861106,-5.36933e-05,1.03954e-08,1.6051e-12,-42284.7,32.2568], Tmin=(100,'K'), Tmax=(1105.32,'K')), NASAPolynomial(coeffs=[17.8445,0.0388001,-1.52828e-05,2.7855e-09,-1.92422e-13,-47496.8,-63.2394], Tmin=(1105.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-353.003,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutane)"""),
)

species(
    label = '[CH2]CC([CH2])=C(CC)OO(6393)',
    structure = SMILES('[CH2]CC([CH2])=C(CC)OO'),
    E0 = (152.434,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.379612,0.0956985,-8.09456e-05,3.66305e-08,-6.88563e-12,18491.6,37.4409], Tmin=(100,'K'), Tmax=(1242.97,'K')), NASAPolynomial(coeffs=[15.4485,0.0447624,-1.94771e-05,3.66218e-09,-2.54731e-13,14556.8,-42.3635], Tmin=(1242.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(152.434,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + radical(Allyl_P) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CO[C](CC)C(=C)O(6316)',
    structure = SMILES('[CH2]COC(CC)=C([CH2])O'),
    E0 = (-130.022,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.41065,0.118121,-0.000118627,5.86199e-08,-1.1031e-11,-15387.8,39.8069], Tmin=(100,'K'), Tmax=(1430.45,'K')), NASAPolynomial(coeffs=[29.27,0.0194917,-4.67497e-06,6.05387e-10,-3.42763e-14,-23424.1,-120.785], Tmin=(1430.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-130.022,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(CJCO)"""),
)

species(
    label = '[CH2]CC([CH2])(O)C(=C)OC(6394)',
    structure = SMILES('[CH2]CC([CH2])(O)C(=C)OC'),
    E0 = (-39.1135,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180,180,180,463.848,673.959,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.156416,'amu*angstrom^2'), symmetry=1, barrier=(3.5963,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156416,'amu*angstrom^2'), symmetry=1, barrier=(3.5963,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156416,'amu*angstrom^2'), symmetry=1, barrier=(3.5963,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156416,'amu*angstrom^2'), symmetry=1, barrier=(3.5963,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156416,'amu*angstrom^2'), symmetry=1, barrier=(3.5963,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156416,'amu*angstrom^2'), symmetry=1, barrier=(3.5963,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156416,'amu*angstrom^2'), symmetry=1, barrier=(3.5963,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.4607,0.108735,-0.000106022,5.3136e-08,-1.0477e-11,-4498.05,40.0736], Tmin=(100,'K'), Tmax=(1238.67,'K')), NASAPolynomial(coeffs=[22.9174,0.0300115,-1.06887e-05,1.82619e-09,-1.21127e-13,-10537.3,-82.7543], Tmin=(1238.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-39.1135,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=CC(C)(O)CJ) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC([CH2])(O)C(O)=CC(6395)',
    structure = SMILES('[CH2]CC([CH2])(O)C(O)=CC'),
    E0 = (-93.8232,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.52913,0.111901,-0.000114777,6.06689e-08,-1.25831e-11,-11077,40.4878], Tmin=(100,'K'), Tmax=(1181.47,'K')), NASAPolynomial(coeffs=[22.7642,0.0296529,-1.03538e-05,1.74605e-09,-1.14953e-13,-16817.3,-80.7646], Tmin=(1181.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-93.8232,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(RCCJ) + radical(C=CC(C)(O)CJ)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]CC(O)=C([O])CC(6008)',
    structure = SMILES('[CH2]CC(O)=C([O])CC'),
    E0 = (-161.259,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.288716,0.0824972,-5.7298e-05,5.85097e-09,6.62095e-12,-19229.8,33.5912], Tmin=(100,'K'), Tmax=(955.389,'K')), NASAPolynomial(coeffs=[20.4852,0.0231146,-7.38732e-06,1.25368e-09,-8.65032e-14,-24458.6,-72.2735], Tmin=(955.389,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-161.259,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(C)OJ) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C([CH2])(O)C(=O)CC(5988)',
    structure = SMILES('[CH2]C([CH2])(O)C(=O)CC'),
    E0 = (-64.1774,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.24882,0.119041,-0.00016428,1.17739e-07,-3.31244e-11,-7533.04,31.7431], Tmin=(100,'K'), Tmax=(875.483,'K')), NASAPolynomial(coeffs=[18.1268,0.0305211,-1.26247e-05,2.26293e-09,-1.51404e-13,-10925.9,-59.1577], Tmin=(875.483,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-64.1774,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJC(C)(C=O)O) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (-94.3227,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (0.205831,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (2.55627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (48.0557,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-24.7147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (23.9095,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-94.3227,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (30.1236,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (17.5813,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (74.7266,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (23.6165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-10.6427,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-7.71388,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-47.8803,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-41.6043,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-38.1904,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (133.203,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (92.1025,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-56.4544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (302.044,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-30.9225,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (350.956,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (62.9957,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (62.9957,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-86.0384,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (295.548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (13.0912,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (219.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (49.2904,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (220.304,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (317.386,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['C2H4(21)', 'C=C(O)C(=O)CC(4626)'],
    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]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['[CH2]CC1(O)CC1([O])CC(6375)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.34238e+09,'s^-1'), n=0.889391, Ea=(94.5285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_CO;carbonylbond_intra_Nd;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic
Ea raised from 90.6 to 94.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['[CH2]C1(O)CCC1([O])CC(6376)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.46159e+06,'s^-1'), n=1.55572, Ea=(96.8789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_cs2H] for rate rule [R5_SS_CO;carbonylbond_intra_Nd;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic
Ea raised from 93.1 to 96.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]C(O)(C=C)C(=O)CC(6377)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.73e+08,'cm^3/(mol*s)'), n=1.583, Ea=(7.57304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2832 used for Cds-Cs\O2s/H_Cds-HH;HJ
Exact match found for rate rule [Cds-Cs\O2s/H_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H4(T)(94)', 'C=C(O)C(=O)CC(4626)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00784329,'m^3/(mol*s)'), n=2.41519, Ea=(15.6067,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDe_Cds;CJ] for rate rule [Cds-COOs_Cds;CJ]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H5CO(71)', '[CH2]CC(=C)O(2448)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CO_rad] for rate rule [Cds-OsCs_Cds;CO_rad/NonDe]
Euclidian distance = 2.82842712475
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C2H4(21)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00310016,'m^3/(mol*s)'), n=2.49247, Ea=(48.5584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-HH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 47.5 to 48.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction8',
    reactants = ['OH(5)', '[CH2]CC(=C)C(=O)CC(6378)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.52832,'m^3/(mol*s)'), n=2.02802, Ea=(14.4047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDeCs_Cds;YJ] for rate rule [Cds-COCs_Cds;OJ_pri]
Euclidian distance = 2.2360679775
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C(O)([CH]C)C(=O)CC(6379)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(5.04e-11,'s^-1'), n=6.833, Ea=(117.248,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 33 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]CC(C)([O])C(=O)CC(6380)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(62433.6,'s^-1'), n=2.54422, Ea=(138.678,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;O_rad_out;Cs_H_out] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['[CH2][CH]C(C)(O)C(=O)CC(6381)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(166690,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['[CH2]C([O])(CC)C(=O)CC(6382)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(8.6e-09,'s^-1'), n=5.55, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4H_SSS;C_rad_out_2H;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['[CH2]CC(C)(O)C(=O)[CH]C(6383)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(6.44e+09,'s^-1'), n=0.13, Ea=(86.6088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 131 used for R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['[CH2]C(O)(CC)C(=O)[CH]C(6384)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R5H_CC(O2d)CC;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['[CH2]CC(=O)C(C)(O)C[CH2](6385)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(68850,'s^-1'), n=1.68, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_2H;Cs_H_out_2H] for rate rule [R5H_CCC(O2d)C;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]CC(=O)C([CH2])(O)CC(6386)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3690,'s^-1'), n=1.79, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 113 used for R6H_SSSSS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C2H4(T)(94)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.49215e+07,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['[CH2]CC1(O)CO[C]1CC(6387)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(7.01137e+09,'s^-1'), n=0.572544, Ea=(186.425,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4_S;multiplebond_intra;radadd_intra_cs2H] + [R4_S_CO;carbonyl_intra;radadd_intra] for rate rule [R4_S_CO;carbonyl_intra_Nd;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['[CH2]C1(O)CCO[C]1CC(6388)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.64784e+07,'s^-1'), n=0.990488, Ea=(37.8683,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_cs2H] for rate rule [R5_SS_CO;carbonyl_intra_Nd;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CH3CH2OH(54)', '[CH2]CC([CH2])=C=O(6389)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;Cs_OH] for rate rule [Cdd_Cd;C_pri_OH]
Euclidian distance = 1.41421356237
family: 1,3_Insertion_ROR"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['C=CC(C)(O)C(=O)CC(6390)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['CH2(S)(23)', '[CH2]CC([CH2])(O)C(C)=O(6391)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;C_pri/De]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['[CH2]CC[C](O)C(=O)CC(6317)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['[CH2]C[C](O)CC(=O)CC(6392)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-R!HR!H)CJ;CsJ-HH;C] for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;CO]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    products = ['CCC(=O)C1(O)CCC1(6319)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for R4_SSS;C_rad_out_2H;Cpri_rad_out_2H
Exact match found for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]CC([CH2])=C(CC)OO(6393)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O] for rate rule [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O_R]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O] for rate rule [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]CC([CH2])(O)C(=C)OC(6394)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(37989.5,'s^-1'), n=2.515, Ea=(258.99,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C] + [R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O] for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]CC([CH2])(O)C(O)=CC(6395)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CsC;R_O_H] for rate rule [R_ROR;R1_doublebond_CHCH3;R2_doublebond_CsC;R_O_H]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction30',
    reactants = ['CH2(19)', '[CH2]CC(O)=C([O])CC(6008)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/ODMustO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction31',
    reactants = ['CH2(19)', '[CH2]C([CH2])(O)C(=O)CC(5988)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(2.13464e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '1353',
    isomers = [
        '[CH2]CC([CH2])(O)C(=O)CC(6318)',
    ],
    reactants = [
        ('C2H4(21)', 'C=C(O)C(=O)CC(4626)'),
        ('C2H4(21)', '[CH2]C(O)=C([O])CC(4557)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1353',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

