species(
    label = '[CH2]C(O)(C[C]=O)C(=O)CC(8854)',
    structure = SMILES('[CH2]C(O)(C[C]=O)C(=O)CC'),
    E0 = (-222.408,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,1855,455,950,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,180,180,180,180,1600,1777.09,2739.24,3200],'cm^-1')),
        HinderedRotor(inertia=(0.157068,'amu*angstrom^2'), symmetry=1, barrier=(3.6113,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157068,'amu*angstrom^2'), symmetry=1, barrier=(3.6113,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157068,'amu*angstrom^2'), symmetry=1, barrier=(3.6113,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157068,'amu*angstrom^2'), symmetry=1, barrier=(3.6113,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157068,'amu*angstrom^2'), symmetry=1, barrier=(3.6113,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157068,'amu*angstrom^2'), symmetry=1, barrier=(3.6113,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157068,'amu*angstrom^2'), symmetry=1, barrier=(3.6113,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.88299,0.13861,-0.000212102,1.72889e-07,-5.52672e-11,-26546.4,40.186], Tmin=(100,'K'), Tmax=(855.013,'K')), NASAPolynomial(coeffs=[15.7712,0.0422671,-1.89583e-05,3.48228e-09,-2.33891e-13,-29062.7,-39.2807], Tmin=(855.013,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-222.408,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(CJC(C)(C=O)O) + radical(CCCJ=O)"""),
)

species(
    label = 'CH2CO(28)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", 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 = 'CCC1([O])CC1(O)C[C]=O(9036)',
    structure = SMILES('CCC1([O])CC1(O)C[C]=O'),
    E0 = (-127.879,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.13906,0.107561,-0.00010948,5.78733e-08,-1.21459e-11,-15190.6,36.8075], Tmin=(100,'K'), Tmax=(1158.3,'K')), NASAPolynomial(coeffs=[20.4366,0.0330529,-1.2992e-05,2.33865e-09,-1.59625e-13,-20188.8,-70.4529], Tmin=(1158.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-127.879,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'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-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Cyclopropane) + radical(CCCJ=O) + radical(CC(C)2OJ)"""),
)

species(
    label = '[CH2]C1(O)CC(=O)C1([O])CC(9037)',
    structure = SMILES('[CH2]C1(O)CC(=O)C1([O])CC'),
    E0 = (-103.735,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.848824,0.103598,-0.000102798,5.42637e-08,-1.15305e-11,-12299.2,36.3886], Tmin=(100,'K'), Tmax=(1135.75,'K')), NASAPolynomial(coeffs=[18.0241,0.0371284,-1.50091e-05,2.73212e-09,-1.87284e-13,-16586.1,-57.0645], Tmin=(1135.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-103.735,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutanone) + radical(CJC(C)2O) + radical(CC(C)(C=O)OJ)"""),
)

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=O)C(=O)CC(9038)',
    structure = SMILES('[CH2]C(O)(C=C=O)C(=O)CC'),
    E0 = (-283.41,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2120,512.5,787.5,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,180,180,180,180,1600,1614.55,2905.61,3200],'cm^-1')),
        HinderedRotor(inertia=(0.151214,'amu*angstrom^2'), symmetry=1, barrier=(3.47671,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151214,'amu*angstrom^2'), symmetry=1, barrier=(3.47671,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151214,'amu*angstrom^2'), symmetry=1, barrier=(3.47671,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151214,'amu*angstrom^2'), symmetry=1, barrier=(3.47671,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151214,'amu*angstrom^2'), symmetry=1, barrier=(3.47671,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151214,'amu*angstrom^2'), symmetry=1, barrier=(3.47671,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (141.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.77139,0.140835,-0.000233616,2.04318e-07,-6.8831e-11,-33891.8,36.4951], Tmin=(100,'K'), Tmax=(866.601,'K')), NASAPolynomial(coeffs=[12.5489,0.0466439,-2.19532e-05,4.08104e-09,-2.74321e-13,-35318.9,-24.4552], Tmin=(866.601,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-283.41,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cdd-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-(Cdd-O2d)CsH) + radical(C=CC(O)(C=O)CJ)"""),
)

species(
    label = 'C=[C][O](173)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97566e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02476e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CsCJ=O) + radical(CJC=O)"""),
)

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 = 'C=C(O)C[C]=O(5747)',
    structure = SMILES('C=C(O)C[C]=O'),
    E0 = (-147.737,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1855,455,950,3615,1277.5,1000,350,440,435,1725,286.396],'cm^-1')),
        HinderedRotor(inertia=(0.2844,'amu*angstrom^2'), symmetry=1, barrier=(16.5458,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.285178,'amu*angstrom^2'), symmetry=1, barrier=(16.558,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.287136,'amu*angstrom^2'), symmetry=1, barrier=(16.5395,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.50644,0.0428306,-1.18563e-05,-2.13735e-08,1.23355e-11,-17668.2,21.4924], Tmin=(100,'K'), Tmax=(999.456,'K')), NASAPolynomial(coeffs=[16.4136,0.0104701,-4.26212e-06,8.91256e-10,-7.00276e-14,-22011.5,-57.2393], Tmin=(999.456,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-147.737,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O)"""),
)

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 = 'C=C(C[C]=O)C(=O)CC(9039)',
    structure = SMILES('C=C(C[C]=O)C(=O)CC'),
    E0 = (-134.556,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,200,800,1600],'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 = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3839,0.0709043,-4.87249e-05,1.70847e-08,-2.74091e-12,-16100.8,28.8022], Tmin=(100,'K'), Tmax=(1239.87,'K')), NASAPolynomial(coeffs=[6.94163,0.0529739,-2.70322e-05,5.42055e-09,-3.88986e-13,-17479,0.79456], Tmin=(1239.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-134.556,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cd-CdCs(CO)) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2]C(O)([CH]C=O)C(=O)CC(9040)',
    structure = SMILES('[CH2]C(O)(C=C[O])C(=O)CC'),
    E0 = (-238.64,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.60403,0.125948,-0.000157352,1.02784e-07,-2.65938e-11,-28502.2,37.8558], Tmin=(100,'K'), Tmax=(946.303,'K')), NASAPolynomial(coeffs=[19.5637,0.0364722,-1.55234e-05,2.86671e-09,-1.97038e-13,-32508.4,-63.0979], Tmin=(946.303,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-238.64,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=CC(O)(C=O)CJ) + radical(C=COJ)"""),
)

species(
    label = 'CCC(=O)C(C)([O])C[C]=O(9041)',
    structure = SMILES('CCC(=O)C(C)([O])C[C]=O'),
    E0 = (-192.036,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1855,455,950,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,375,552.5,462.5,1710,180,180,180,219.458,928.219,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.168098,'amu*angstrom^2'), symmetry=1, barrier=(3.8649,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.168098,'amu*angstrom^2'), symmetry=1, barrier=(3.8649,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.168098,'amu*angstrom^2'), symmetry=1, barrier=(3.8649,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.168098,'amu*angstrom^2'), symmetry=1, barrier=(3.8649,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.168098,'amu*angstrom^2'), symmetry=1, barrier=(3.8649,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.168098,'amu*angstrom^2'), symmetry=1, barrier=(3.8649,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.09704,0.125042,-0.000196353,1.74145e-07,-6.03648e-11,-22925.5,40.1611], Tmin=(100,'K'), Tmax=(853.694,'K')), NASAPolynomial(coeffs=[8.68039,0.0533213,-2.48123e-05,4.63592e-09,-3.14341e-13,-23650.8,0.0667542], Tmin=(853.694,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-192.036,'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-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(CC(C)(C=O)OJ) + radical(CCCJ=O)"""),
)

species(
    label = 'CCC(=O)C(C)(O)[CH][C]=O(9042)',
    structure = SMILES('CCC(=O)C(C)(O)[CH][C]=O'),
    E0 = (-234.117,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.20694,0.121887,-0.000171853,1.3609e-07,-4.33802e-11,-27977.3,40.641], Tmin=(100,'K'), Tmax=(815.054,'K')), NASAPolynomial(coeffs=[13.3573,0.0449303,-2.01367e-05,3.74398e-09,-2.55211e-13,-30169.3,-25.5277], Tmin=(815.054,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-234.117,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CCJCO)"""),
)

species(
    label = '[CH2]C([O])(CC=O)C(=O)CC(9043)',
    structure = SMILES('[CH2]C([O])(CC=O)C(=O)CC'),
    E0 = (-140.386,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,375,552.5,462.5,1710,180,180,180,395.666,759.859,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.164178,'amu*angstrom^2'), symmetry=1, barrier=(3.77477,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164178,'amu*angstrom^2'), symmetry=1, barrier=(3.77477,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164178,'amu*angstrom^2'), symmetry=1, barrier=(3.77477,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164178,'amu*angstrom^2'), symmetry=1, barrier=(3.77477,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164178,'amu*angstrom^2'), symmetry=1, barrier=(3.77477,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164178,'amu*angstrom^2'), symmetry=1, barrier=(3.77477,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.46441,0.133072,-0.000211048,1.84697e-07,-6.31382e-11,-16700.1,40.2781], Tmin=(100,'K'), Tmax=(851.889,'K')), NASAPolynomial(coeffs=[10.6491,0.0515696,-2.418e-05,4.52782e-09,-3.0725e-13,-17870.5,-10.9765], Tmin=(851.889,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-140.386,'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-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(CC(C)(C=O)OJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = 'C[CH]C(=O)C(C)(O)C[C]=O(9044)',
    structure = SMILES('CC=C([O])C(C)(O)C[C]=O'),
    E0 = (-297.547,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.01385,0.111039,-0.00012829,7.98389e-08,-1.98619e-11,-35606.7,40.3355], Tmin=(100,'K'), Tmax=(980.377,'K')), NASAPolynomial(coeffs=[17.1668,0.0368592,-1.47914e-05,2.65752e-09,-1.80014e-13,-39171.4,-47.0151], Tmin=(980.377,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-297.547,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(C=C(C)OJ) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2]C(O)(CC=O)C(=O)[CH]C(9045)',
    structure = SMILES('[CH2]C(O)(CC=O)C([O])=CC'),
    E0 = (-244.064,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.979234,0.112965,-0.000134704,8.79894e-08,-2.31853e-11,-29177.8,40.2732], Tmin=(100,'K'), Tmax=(923.135,'K')), NASAPolynomial(coeffs=[15.6998,0.0406943,-1.72713e-05,3.18242e-09,-2.18265e-13,-32257.2,-38.8598], Tmin=(923.135,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-244.064,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(C=CC(C)(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]CC(=O)C(C)(O)C[C]=O(9046)',
    structure = SMILES('[CH2]CC(=O)C(C)(O)C[C]=O'),
    E0 = (-222.43,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.59643,0.132829,-0.000202276,1.67606e-07,-5.46868e-11,-26559.9,40.1738], Tmin=(100,'K'), Tmax=(849.575,'K')), NASAPolynomial(coeffs=[13.7887,0.0451243,-2.04677e-05,3.78666e-09,-2.55679e-13,-28623.1,-28.2998], Tmin=(849.575,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-222.43,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(CJCC=O) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2]CC(=O)C([CH2])(O)CC=O(9047)',
    structure = SMILES('[CH2]CC(=O)C([CH2])(O)CC=O'),
    E0 = (-170.779,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,375,552.5,462.5,1710,180,180,180,180,1600,1685.77,2829.49,3200],'cm^-1')),
        HinderedRotor(inertia=(0.154109,'amu*angstrom^2'), symmetry=1, barrier=(3.54328,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154109,'amu*angstrom^2'), symmetry=1, barrier=(3.54328,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154109,'amu*angstrom^2'), symmetry=1, barrier=(3.54328,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154109,'amu*angstrom^2'), symmetry=1, barrier=(3.54328,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154109,'amu*angstrom^2'), symmetry=1, barrier=(3.54328,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154109,'amu*angstrom^2'), symmetry=1, barrier=(3.54328,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154109,'amu*angstrom^2'), symmetry=1, barrier=(3.54328,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.96154,0.140831,-0.000216856,1.77991e-07,-5.73795e-11,-20334.6,40.2828], Tmin=(100,'K'), Tmax=(846.862,'K')), NASAPolynomial(coeffs=[15.752,0.0433823,-1.98411e-05,3.67997e-09,-2.48706e-13,-22840.6,-39.3127], Tmin=(846.862,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-170.779,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(CJCC=O) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = 'CC[C]1OCC1(O)C[C]=O(9048)',
    structure = SMILES('CC[C]1OCC1(O)C[C]=O'),
    E0 = (-136.672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.473917,0.104156,-0.000106752,4.37657e-08,3.43882e-12,-16281.8,35.1481], Tmin=(100,'K'), Tmax=(668.114,'K')), NASAPolynomial(coeffs=[14.0493,0.0400105,-1.39357e-05,2.23896e-09,-1.39099e-13,-18731.4,-32.87], Tmin=(668.114,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-136.672,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'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-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Oxetane) + radical(CCCJ=O) + radical(C2CsJOCs)"""),
)

species(
    label = '[CH2]C1(O)CC(=O)O[C]1CC(9049)',
    structure = SMILES('[CH2]C1(O)CC(=O)O[C]1CC'),
    E0 = (-243.737,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.675933,0.093563,-7.82462e-05,3.50948e-08,-6.38519e-12,-29138.8,36.5036], Tmin=(100,'K'), Tmax=(1312.94,'K')), NASAPolynomial(coeffs=[17.8267,0.0371934,-1.38459e-05,2.39473e-09,-1.58722e-13,-33997.4,-57.7985], Tmin=(1312.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-243.737,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(butyrolactone) + radical(C2CsJOC(O)C) + radical(CJC(C)2O)"""),
)

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]C(=C=O)C[C]=O(9050)',
    structure = SMILES('C=C([C]=O)C[C]=O'),
    E0 = (99.6198,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1850,1860,440,470,900,1000,350,440,435,1725,404.925],'cm^-1')),
        HinderedRotor(inertia=(0.130861,'amu*angstrom^2'), symmetry=1, barrier=(15.2401,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130534,'amu*angstrom^2'), symmetry=1, barrier=(15.2426,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130429,'amu*angstrom^2'), symmetry=1, barrier=(15.246,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.23894,0.0458325,-3.2781e-05,1.01596e-08,-1.2489e-12,12037.3,21.9653], Tmin=(100,'K'), Tmax=(1788.41,'K')), NASAPolynomial(coeffs=[13.1959,0.0213258,-1.22261e-05,2.49721e-09,-1.77777e-13,8118.26,-37.265], Tmin=(1788.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.6198,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cd-CdCs(CO)) + group(Cds-OdCsH) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H) + radical(CCCJ=O) + radical(C=C(C)CJ=O)"""),
)

species(
    label = 'CCC(=O)C(C)(O)C=C=O(9051)',
    structure = SMILES('CCC(=O)C(C)(O)C=C=O'),
    E0 = (-496.633,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.45282,0.130061,-0.000195697,1.64007e-07,-5.44902e-11,-59544.6,35.2992], Tmin=(100,'K'), Tmax=(839.713,'K')), NASAPolynomial(coeffs=[12.3276,0.0487334,-2.24019e-05,4.18078e-09,-2.84198e-13,-61305.9,-25.4836], Tmin=(839.713,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-496.633,'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-Cdd-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-(Cdd-O2d)CsH)"""),
)

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]C(O)(C[C]=O)C(C)=O(9052)',
    structure = SMILES('[CH2]C(O)(C[C]=O)C(C)=O'),
    E0 = (-196.991,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,1855,455,950,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,180,180,180,1226.02,1600,2157.24,3200],'cm^-1')),
        HinderedRotor(inertia=(0.148735,'amu*angstrom^2'), symmetry=1, barrier=(3.41971,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148735,'amu*angstrom^2'), symmetry=1, barrier=(3.41971,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148735,'amu*angstrom^2'), symmetry=1, barrier=(3.41971,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148735,'amu*angstrom^2'), symmetry=1, barrier=(3.41971,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148735,'amu*angstrom^2'), symmetry=1, barrier=(3.41971,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148735,'amu*angstrom^2'), symmetry=1, barrier=(3.41971,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.993709,0.115079,-0.000167941,1.28623e-07,-3.87825e-11,-23517.7,35.6656], Tmin=(100,'K'), Tmax=(837.061,'K')), NASAPolynomial(coeffs=[16.1348,0.0310411,-1.34261e-05,2.43987e-09,-1.63605e-13,-26308.5,-43.4654], Tmin=(837.061,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-196.991,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'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-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = 'CCC(=O)[C](O)CC[C]=O(8853)',
    structure = SMILES('CCC([O])=C(O)CC[C]=O'),
    E0 = (-313.124,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,325,375,415,465,420,450,1700,1750,1855,455,950,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4923.22,'J/mol'), sigma=(7.89287,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=769.00 K, Pc=22.72 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.31561,0.111232,-0.000120018,6.68388e-08,-1.46428e-11,-37463.8,40.5867], Tmin=(100,'K'), Tmax=(1117.59,'K')), NASAPolynomial(coeffs=[21.3204,0.0302145,-1.12782e-05,1.97291e-09,-1.32557e-13,-42523.4,-71.1356], Tmin=(1117.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-313.124,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'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-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + radical(C=C(C)OJ) + radical(CCCJ=O)"""),
)

species(
    label = 'CCC(=O)C[C](O)C[C]=O(9053)',
    structure = SMILES('CCC(=O)C[C](O)C[C]=O'),
    E0 = (-249.853,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.29974,0.133895,-0.000227132,2.10986e-07,-7.50163e-11,-29876.1,40.4562], Tmin=(100,'K'), Tmax=(860.706,'K')), NASAPolynomial(coeffs=[6.9805,0.0574271,-2.76661e-05,5.21162e-09,-3.53507e-13,-29894.4,9.92467], Tmin=(860.706,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-249.853,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C2CsJOH) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2]C(O)(C(=C)[O])C(=O)CC(8846)',
    structure = SMILES('[CH2]C(O)(C(=C)[O])C(=O)CC'),
    E0 = (-248.063,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.78334,0.134036,-0.000194366,1.51022e-07,-4.64553e-11,-29633.3,38.7807], Tmin=(100,'K'), Tmax=(837.148,'K')), NASAPolynomial(coeffs=[16.8055,0.0402935,-1.75764e-05,3.2102e-09,-2.15971e-13,-32573.2,-46.5652], Tmin=(837.148,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-248.063,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC(O)(C=O)CJ)"""),
)

species(
    label = 'CCC(=O)C1(O)CC(=O)C1(8856)',
    structure = SMILES('CCC(=O)C1(O)CC(=O)C1'),
    E0 = (-482.806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.161741,0.0911267,-7.69496e-05,3.51168e-08,-6.67998e-12,-57918.1,32.7], Tmin=(100,'K'), Tmax=(1227.67,'K')), NASAPolynomial(coeffs=[14.4598,0.0434874,-1.87434e-05,3.50924e-09,-2.43563e-13,-61508.2,-40.8396], Tmin=(1227.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-482.806,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsCs) + ring(Cyclobutanone)"""),
)

species(
    label = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'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=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

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 = '[CH2]C(C[C]=O)=C(CC)OO(9054)',
    structure = SMILES('[CH2]C(C[C]=O)=C(CC)OO'),
    E0 = (30.5312,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800],'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 = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.328389,0.0960926,-8.12435e-05,3.4695e-08,-6.08293e-12,3826.69,37.874], Tmin=(100,'K'), Tmax=(1324.7,'K')), NASAPolynomial(coeffs=[17.5407,0.042136,-2.01469e-05,3.94768e-09,-2.80259e-13,-907.575,-53.3588], Tmin=(1324.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(30.5312,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + radical(Allyl_P) + radical(CCCJ=O)"""),
)

species(
    label = 'C=C(O)[C](CC)OC[C]=O(8852)',
    structure = SMILES('[CH2]C(O)=C(CC)OC[C]=O'),
    E0 = (-253.53,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'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 = (142.152,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4516.25,'J/mol'), sigma=(7.40111,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=705.43 K, Pc=25.28 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.60464,0.107938,-8.73602e-05,1.92066e-08,5.11155e-12,-30276.9,39.1571], Tmin=(100,'K'), Tmax=(960.102,'K')), NASAPolynomial(coeffs=[27.6246,0.0212018,-6.59201e-06,1.13539e-09,-8.07538e-14,-37504.5,-109.077], Tmin=(960.102,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-253.53,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'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-CsHHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + radical(C=C(O)CJ) + radical(CsCJ=O)"""),
)

species(
    label = '[CH2]C(O)(C[C]=O)C(=C)OC(9055)',
    structure = SMILES('[CH2]C(O)(C[C]=O)C(=C)OC'),
    E0 = (-167.199,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,180,180,563.033,581.239,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.159032,'amu*angstrom^2'), symmetry=1, barrier=(3.65645,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159032,'amu*angstrom^2'), symmetry=1, barrier=(3.65645,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159032,'amu*angstrom^2'), symmetry=1, barrier=(3.65645,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159032,'amu*angstrom^2'), symmetry=1, barrier=(3.65645,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159032,'amu*angstrom^2'), symmetry=1, barrier=(3.65645,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159032,'amu*angstrom^2'), symmetry=1, barrier=(3.65645,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159032,'amu*angstrom^2'), symmetry=1, barrier=(3.65645,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.39325,0.117391,-0.000136388,8.22348e-08,-1.95685e-11,-19914,40.8985], Tmin=(100,'K'), Tmax=(1028.83,'K')), NASAPolynomial(coeffs=[20.3499,0.0328547,-1.31361e-05,2.3688e-09,-1.6137e-13,-24388,-64.6174], Tmin=(1028.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-167.199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) + radical(C=CC(C)(O)CJ)"""),
)

species(
    label = '[CH2]C(O)(C[C]=O)C(O)=CC(9056)',
    structure = SMILES('[CH2]C(O)(C[C]=O)C(O)=CC'),
    E0 = (-221.908,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,3010,987.5,1337.5,450,1655,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,960,1120,1280,1440,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (142.152,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.5533,0.121594,-0.000148564,9.38978e-08,-2.33027e-11,-26488.9,41.6441], Tmin=(100,'K'), Tmax=(990.193,'K')), NASAPolynomial(coeffs=[20.7061,0.0316734,-1.23444e-05,2.18379e-09,-1.46687e-13,-30897,-65.5248], Tmin=(990.193,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-221.908,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O) + 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 = 'CCC(=O)[C](O)C[C]=O(9057)',
    structure = SMILES('CCC([O])=C(O)C[C]=O'),
    E0 = (-283.162,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,1855,455,950,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'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 = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.508716,0.0860366,-6.8444e-05,1.79267e-08,1.41769e-12,-33882.7,35.0022], Tmin=(100,'K'), Tmax=(1030.45,'K')), NASAPolynomial(coeffs=[22.6074,0.0204097,-8.00214e-06,1.52471e-09,-1.10746e-13,-39926.5,-83.4231], Tmin=(1030.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-283.162,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'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-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(C=C(C)OJ)"""),
)

species(
    label = '[C]=O(361)',
    structure = SMILES('[C]=O'),
    E0 = (439.086,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3054.48],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.08916,0.00200416,-1.61661e-05,2.55058e-08,-1.16424e-11,52802.7,4.52505], Tmin=(100,'K'), Tmax=(856.11,'K')), NASAPolynomial(coeffs=[0.961625,0.00569045,-3.48044e-06,7.19202e-10,-5.08041e-14,53738.7,21.4663], Tmin=(856.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(439.086,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CdCdJ2_triplet)"""),
)

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 = (-222.408,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-127.879,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-103.735,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-60.626,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-182.676,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-97.9933,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-200.127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-91.7792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-117.808,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-53.3585,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-104.469,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-12.9921,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-135.799,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-186.321,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-169.689,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-114.274,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-24.758,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-35.9826,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-173.927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (180.142,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-159.008,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (222.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-65.0894,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-65.0894,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (23.193,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-214.123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-157.778,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (173.645,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (-110.416,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (91.7908,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (-78.7948,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (98.4014,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (374.908,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['CH2CO(28)', '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]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['CCC1([O])CC1(O)C[C]=O(9036)'],
    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]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['[CH2]C1(O)CC(=O)C1([O])CC(9037)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.98674e+07,'s^-1'), n=1.31443, Ea=(118.673,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra] for rate rule [R5_SS_CO;carbonylbond_intra_Nd;radadd_intra_CO]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Exocyclic
Ea raised from 114.3 to 118.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]C(O)(C=C=O)C(=O)CC(9038)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.82e-16,'cm^3/(molecule*s)'), n=1.61, Ea=(10.992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Ck;HJ] for rate rule [Cds-CsH_Ck;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=[C][O](173)', 'C=C(O)C(=O)CC(4626)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00392164,'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
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H5CO(71)', 'C=C(O)C[C]=O(5747)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    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 = ['CH2CO(28)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.284303,'m^3/(mol*s)'), n=1.93802, Ea=(45.6341,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Ck;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['OH(5)', 'C=C(C[C]=O)C(=O)CC(9039)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    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)(C[C]=O)C(=O)CC(8854)'],
    products = ['[CH2]C(O)([CH]C=O)C(=O)CC(9040)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.4e-16,'s^-1'), n=7.98, Ea=(104.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/(NonDeC/O)] for rate rule [R2H_S;CO_rad_out;Cs_H_out_H/(NonDeC/O)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['CCC(=O)C(C)([O])C[C]=O(9041)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    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]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['CCC(=O)C(C)(O)[CH][C]=O(9042)'],
    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]C([O])(CC=O)C(=O)CC(9043)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.75172e+06,'s^-1'), n=1.80068, Ea=(127.394,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;O_rad_out;XH_out] for rate rule [R4H_SSS;O_rad_out;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['C[CH]C(=O)C(C)(O)C[C]=O(9044)'],
    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]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['[CH2]C(O)(CC=O)C(=O)[CH]C(9045)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.44776e+08,'s^-1'), n=0.81, Ea=(36.087,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_CC(O2d)CC;CO_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['[CH2]CC(=O)C(C)(O)C[C]=O(9046)'],
    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=O(9047)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(135.127,'s^-1'), n=2.18479, Ea=(56.5049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_2H;XH_out] for rate rule [R6H_SSSSS;C_rad_out_2H;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=[C][O](173)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(7.46075e+06,'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
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['CC[C]1OCC1(O)C[C]=O(9048)'],
    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]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['[CH2]C1(O)CC(=O)O[C]1CC(9049)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.81184e+09,'s^-1'), n=0.551229, Ea=(48.4813,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra] for rate rule [R5_SS_CO;carbonyl_intra_Nd;radadd_intra_CO]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CH3CH2OH(54)', '[CH2]C(=C=O)C[C]=O(9050)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    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]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['CCC(=O)C(C)(O)C=C=O(9051)'],
    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]C(O)(C[C]=O)C(C)=O(9052)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    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 = 'reaction41',
    reactants = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['CCC(=O)[C](O)CC[C]=O(8853)'],
    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]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['CCC(=O)C[C](O)C[C]=O(9053)'],
    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]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['[CH2]C(O)(C(=C)[O])C(=O)CC(8846)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HH)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    products = ['CCC(=O)C1(O)CC(=O)C1(8856)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [R4_SSS;C_rad_out_2H;Ypri_rad_out]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CO(12)', '[CH2]C([CH2])(O)C(=O)CC(5988)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(2461.18,'m^3/(mol*s)'), n=1.0523, Ea=(25.6182,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [COm;C_rad/H2/Cs]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_COm"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]C(C[C]=O)=C(CC)OO(9054)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS28',
    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 = 'reaction22',
    reactants = ['C=C(O)[C](CC)OC[C]=O(8852)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    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_CH2CH3;R_O] for rate rule [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]C(O)(C[C]=O)C(=C)OC(9055)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS30',
    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 = 'reaction31',
    reactants = ['[CH2]C(O)(C[C]=O)C(O)=CC(9056)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS31',
    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 = 'reaction32',
    reactants = ['CH2(19)', 'CCC(=O)[C](O)C[C]=O(9057)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS32',
    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 = 'reaction33',
    reactants = ['[C]=O(361)', '[CH2]C([CH2])(O)C(=O)CC(5988)'],
    products = ['[CH2]C(O)(C[C]=O)C(=O)CC(8854)'],
    transitionState = 'TS33',
    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 = '1800',
    isomers = [
        '[CH2]C(O)(C[C]=O)C(=O)CC(8854)',
    ],
    reactants = [
        ('CH2CO(28)', 'C=C(O)C(=O)CC(4626)'),
        ('CH2CO(28)', '[CH2]C(O)=C([O])CC(4557)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1800',
    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,
)

