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 = '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([O])CC(4608)',
    structure = SMILES('C=C=C([O])CC'),
    E0 = (47.3032,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,220.708,222.018],'cm^-1')),
        HinderedRotor(inertia=(0.34305,'amu*angstrom^2'), symmetry=1, barrier=(11.7864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.339408,'amu*angstrom^2'), symmetry=1, barrier=(11.791,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36132,0.0508126,-3.08268e-05,2.54214e-09,3.1323e-12,5790.59,21.9667], Tmin=(100,'K'), Tmax=(1007,'K')), NASAPolynomial(coeffs=[12.5297,0.020834,-7.59769e-06,1.34845e-09,-9.28702e-14,2811.96,-35.6132], Tmin=(1007,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(47.3032,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C(C)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(=O)CC(4620)',
    structure = SMILES('[CH2]C(=O)C(=O)CC'),
    E0 = (-162.882,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,365,385,505,600,445,480,1700,1720,352.088,2238.1],'cm^-1')),
        HinderedRotor(inertia=(0.0859868,'amu*angstrom^2'), symmetry=1, barrier=(7.56458,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0859642,'amu*angstrom^2'), symmetry=1, barrier=(7.56459,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0859615,'amu*angstrom^2'), symmetry=1, barrier=(7.56392,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.37635,'amu*angstrom^2'), symmetry=1, barrier=(33.1076,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.15233,0.0680038,-7.99912e-05,5.95539e-08,-1.92307e-11,-19492.6,25.214], Tmin=(100,'K'), Tmax=(738.439,'K')), NASAPolynomial(coeffs=[6.798,0.0374228,-1.78728e-05,3.47419e-09,-2.45165e-13,-20326.4,-0.311287], Tmin=(738.439,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-162.882,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + radical(CJCC=O)"""),
)

species(
    label = 'CH3(17)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'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=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=C([O])C(=C)O(4628)',
    structure = SMILES('C=C([O])C(=C)O'),
    E0 = (-196.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,3615,1277.5,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.916777,'amu*angstrom^2'), symmetry=1, barrier=(21.0785,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.920477,'amu*angstrom^2'), symmetry=1, barrier=(21.1636,'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=[0.284274,0.0664439,-7.46756e-05,3.95333e-08,-7.70645e-12,-23433.6,21.3173], Tmin=(100,'K'), Tmax=(1467.22,'K')), NASAPolynomial(coeffs=[18.8952,0.00393949,1.25465e-06,-4.33245e-10,3.4763e-14,-27628.4,-71.2884], Tmin=(1467.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-196.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C2H5(29)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.6,1642.82,1642.96,3622.23,3622.39],'cm^-1')),
        HinderedRotor(inertia=(0.866817,'amu*angstrom^2'), symmetry=1, barrier=(19.9298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.0611,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2097.75,'J/mol'), sigma=(4.302,'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=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(107.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""C2H5""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(O)=C=O(4607)',
    structure = SMILES('C=C(O)[C]=O'),
    E0 = (-127.274,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,1855,455,950,3615,1277.5,1000,2950,3100,1380,975,1025,1650],'cm^-1')),
        HinderedRotor(inertia=(1.03686,'amu*angstrom^2'), symmetry=1, barrier=(23.8395,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.03759,'amu*angstrom^2'), symmetry=1, barrier=(23.8562,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0547,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43271,0.0523177,-6.55172e-05,3.78375e-08,-8.27375e-12,-15211.5,15.8439], Tmin=(100,'K'), Tmax=(1138,'K')), NASAPolynomial(coeffs=[15.2759,0.00365942,-1.38033e-06,2.64519e-10,-1.95358e-14,-18362.2,-52.7311], Tmin=(1138,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-127.274,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H) + radical(C=CCJ=O)"""),
)

species(
    label = 'C=C(O)C([O])=CC(4627)',
    structure = SMILES('C=C(O)C([O])=CC'),
    E0 = (-232.085,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.757823,'amu*angstrom^2'), symmetry=1, barrier=(17.4238,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.756881,'amu*angstrom^2'), symmetry=1, barrier=(17.4022,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.759059,'amu*angstrom^2'), symmetry=1, barrier=(17.4522,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.145471,0.0794715,-8.63325e-05,4.63576e-08,-9.46463e-12,-27754.2,24.6653], Tmin=(100,'K'), Tmax=(1313.65,'K')), NASAPolynomial(coeffs=[19.8698,0.0123363,-2.60601e-06,2.80197e-10,-1.3067e-14,-32478.7,-75.3243], Tmin=(1313.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-232.085,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]CC(=O)C(=C)O(5558)',
    structure = SMILES('[CH2]CC(=O)C(=C)O'),
    E0 = (-146.879,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,375,552.5,462.5,1710,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,251.471,251.487],'cm^-1')),
        HinderedRotor(inertia=(0.00266583,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.304411,'amu*angstrom^2'), symmetry=1, barrier=(13.6601,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.304398,'amu*angstrom^2'), symmetry=1, barrier=(13.6601,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.304419,'amu*angstrom^2'), symmetry=1, barrier=(13.6601,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.661955,0.0750645,-8.3545e-05,4.91082e-08,-1.16253e-11,-17546.5,24.0304], Tmin=(100,'K'), Tmax=(1021.82,'K')), NASAPolynomial(coeffs=[13.1639,0.0261243,-1.1702e-05,2.23537e-09,-1.57235e-13,-20101.5,-36.554], Tmin=(1021.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-146.879,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'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) + radical(CJCC=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 = 'CH2COH(99)',
    structure = SMILES('C=[C]O'),
    E0 = (103.269,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,1685,370],'cm^-1')),
        HinderedRotor(inertia=(0.989114,'amu*angstrom^2'), symmetry=1, barrier=(22.7417,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0446,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.1624,0.0134245,5.56346e-06,-1.95511e-08,9.36369e-12,12455.2,10.1544], Tmin=(100,'K'), Tmax=(925.618,'K')), NASAPolynomial(coeffs=[8.19875,0.00453462,-8.93448e-07,1.26083e-10,-9.46513e-15,10971.3,-16.733], Tmin=(925.618,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(103.269,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CH2COH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=C(O)C(=O)CC(5559)',
    structure = SMILES('[CH]=C(O)C(=O)CC'),
    E0 = (-111.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,253.138],'cm^-1')),
        HinderedRotor(inertia=(0.269783,'amu*angstrom^2'), symmetry=1, barrier=(12.268,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.269834,'amu*angstrom^2'), symmetry=1, barrier=(12.2682,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.269735,'amu*angstrom^2'), symmetry=1, barrier=(12.268,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.269833,'amu*angstrom^2'), symmetry=1, barrier=(12.2682,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.7613,0.0731453,-7.95332e-05,4.60811e-08,-1.08237e-11,-13279.8,23.4437], Tmin=(100,'K'), Tmax=(1025.9,'K')), NASAPolynomial(coeffs=[12.568,0.027111,-1.22252e-05,2.34201e-09,-1.64964e-13,-15702.3,-33.8185], Tmin=(1025.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-111.372,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'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) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C([O])C(=O)CC(4621)',
    structure = SMILES('[CH2]C([O])C(=O)CC'),
    E0 = (1.82978,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,745.949,752.438,4000],'cm^-1')),
        HinderedRotor(inertia=(0.12237,'amu*angstrom^2'), symmetry=1, barrier=(2.81352,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.123979,'amu*angstrom^2'), symmetry=1, barrier=(2.85052,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.568819,'amu*angstrom^2'), symmetry=1, barrier=(13.0783,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.568584,'amu*angstrom^2'), symmetry=1, barrier=(13.0729,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.15704,0.0648368,-5.84199e-05,2.96528e-08,-6.3845e-12,320.515,28.752], Tmin=(100,'K'), Tmax=(1085.18,'K')), NASAPolynomial(coeffs=[9.74089,0.0331967,-1.46854e-05,2.78524e-09,-1.94876e-13,-1542.5,-13.3619], Tmin=(1085.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(1.82978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(C=OCOJ) + radical(CJCO)"""),
)

species(
    label = 'C=C(O)C([O])[CH]C(4629)',
    structure = SMILES('C=C(O)C([O])[CH]C'),
    E0 = (2.59554,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,334.962,334.964,334.965],'cm^-1')),
        HinderedRotor(inertia=(0.00150265,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00150216,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.212724,'amu*angstrom^2'), symmetry=1, barrier=(16.9365,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.212695,'amu*angstrom^2'), symmetry=1, barrier=(16.9363,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.582894,0.0601292,-1.74707e-05,-3.07624e-08,1.89857e-11,448.888,30.2159], Tmin=(100,'K'), Tmax=(949.697,'K')), NASAPolynomial(coeffs=[20.0817,0.0148432,-4.13141e-06,7.20283e-10,-5.43182e-14,-4916.08,-71.5952], Tmin=(949.697,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.59554,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

species(
    label = '[CH2]CC([O])C(=C)O(4630)',
    structure = SMILES('[CH2]CC([O])C(=C)O'),
    E0 = (7.93984,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,390.278,390.485,4000],'cm^-1')),
        HinderedRotor(inertia=(0.174445,'amu*angstrom^2'), symmetry=1, barrier=(18.8536,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.174546,'amu*angstrom^2'), symmetry=1, barrier=(18.8536,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.174581,'amu*angstrom^2'), symmetry=1, barrier=(18.8514,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.174468,'amu*angstrom^2'), symmetry=1, barrier=(18.8538,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.425828,0.066073,-3.65313e-05,-9.05001e-09,1.07201e-11,1094.94,30.0697], Tmin=(100,'K'), Tmax=(963.282,'K')), NASAPolynomial(coeffs=[19.3512,0.0167769,-5.37961e-06,9.56946e-10,-6.94138e-14,-3910.11,-67.5799], Tmin=(963.282,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(7.93984,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C(O)C(=O)[CH]C(4622)',
    structure = SMILES('[CH2]C(O)C([O])=CC'),
    E0 = (-90.5188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,3000,3100,440,815,1455,1000,307.36,309.933],'cm^-1')),
        HinderedRotor(inertia=(0.00176934,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131214,'amu*angstrom^2'), symmetry=1, barrier=(8.83614,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131255,'amu*angstrom^2'), symmetry=1, barrier=(8.8339,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130366,'amu*angstrom^2'), symmetry=1, barrier=(8.83892,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.345407,0.0723962,-6.93553e-05,3.42305e-08,-6.65407e-12,-10748.6,30.4624], Tmin=(100,'K'), Tmax=(1255.15,'K')), NASAPolynomial(coeffs=[16.6574,0.0204121,-7.2304e-06,1.23314e-09,-8.16962e-14,-14843.4,-51.9406], Tmin=(1255.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-90.5188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)C([O])CC(3472)',
    structure = SMILES('C=C([O])C([O])CC'),
    E0 = (-59.5017,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,350,440,435,1725,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,406.649,412.992,413.371,415.884],'cm^-1')),
        HinderedRotor(inertia=(0.00102253,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0832567,'amu*angstrom^2'), symmetry=1, barrier=(10.1116,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0835688,'amu*angstrom^2'), symmetry=1, barrier=(10.0603,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.728515,0.0616743,-3.46694e-05,-2.82684e-09,6.53814e-12,-7029.53,28.6979], Tmin=(100,'K'), Tmax=(994.485,'K')), NASAPolynomial(coeffs=[16.0073,0.0221145,-8.02439e-06,1.44923e-09,-1.01988e-13,-11151.1,-50.3725], Tmin=(994.485,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-59.5017,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C(O)C([O])CC(4631)',
    structure = SMILES('[CH]=C(O)C([O])CC'),
    E0 = (49.7896,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,366.065,366.946],'cm^-1')),
        HinderedRotor(inertia=(0.147874,'amu*angstrom^2'), symmetry=1, barrier=(14.1392,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148321,'amu*angstrom^2'), symmetry=1, barrier=(14.1305,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148582,'amu*angstrom^2'), symmetry=1, barrier=(14.1331,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148361,'amu*angstrom^2'), symmetry=1, barrier=(14.1336,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.312838,0.068886,-4.28217e-05,-3.80964e-09,9.19362e-12,6132.1,29.0919], Tmin=(100,'K'), Tmax=(960.921,'K')), NASAPolynomial(coeffs=[19.819,0.0162025,-5.09347e-06,8.95974e-10,-6.47584e-14,1066.86,-71.0865], Tmin=(960.921,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(49.7896,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Cds_P)"""),
)

species(
    label = '[CH2]CC(O)=C([CH2])O(4611)',
    structure = SMILES('[CH2]CC(O)=C([CH2])O'),
    E0 = (-117.501,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3580,3650,1210,1345,900,1100,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,325,375,415,465,420,450,1700,1750,424.855],'cm^-1')),
        HinderedRotor(inertia=(0.112797,'amu*angstrom^2'), symmetry=1, barrier=(14.3925,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.112269,'amu*angstrom^2'), symmetry=1, barrier=(14.3897,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.112576,'amu*angstrom^2'), symmetry=1, barrier=(14.3902,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.112523,'amu*angstrom^2'), symmetry=1, barrier=(14.3941,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.112345,'amu*angstrom^2'), symmetry=1, barrier=(14.394,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.06791,0.0870529,-9.14386e-05,4.55824e-08,-8.38467e-12,-13928.7,32.6758], Tmin=(100,'K'), Tmax=(1562.56,'K')), NASAPolynomial(coeffs=[23.7823,0.00723112,7.46054e-07,-3.86281e-10,3.20893e-14,-19716.1,-91.9721], Tmin=(1562.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-117.501,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'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(RCCJ)"""),
)

species(
    label = 'C[CH]C([O])=C(C)O(4612)',
    structure = SMILES('C[CH]C([O])=C(C)O'),
    E0 = (-143.958,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,363.145,364.572],'cm^-1')),
        HinderedRotor(inertia=(0.00128459,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110513,'amu*angstrom^2'), symmetry=1, barrier=(10.4043,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.111849,'amu*angstrom^2'), symmetry=1, barrier=(10.4087,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.111367,'amu*angstrom^2'), symmetry=1, barrier=(10.4225,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.539627,0.0644069,-3.47983e-05,-1.16762e-08,1.24888e-11,-17178.7,28.4164], Tmin=(100,'K'), Tmax=(930.903,'K')), NASAPolynomial(coeffs=[18.8584,0.0154804,-3.95891e-06,6.11722e-10,-4.24718e-14,-21880,-65.5818], Tmin=(930.903,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-143.958,'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(C)OJ) + radical(CCJCO)"""),
)

species(
    label = '[CH2]C([O])=C(O)CC(4613)',
    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'),
    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(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]=C(O)[C](O)CC(4632)',
    structure = SMILES('[CH]C(O)=C(O)CC'),
    E0 = (-110.98,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00203323,0.0732248,-3.43625e-05,-2.16115e-08,1.78208e-11,-13190.3,27.458], Tmin=(100,'K'), Tmax=(926.829,'K')), NASAPolynomial(coeffs=[21.8543,0.0167143,-4.08005e-06,6.09833e-10,-4.25184e-14,-18864.5,-85.0647], Tmin=(926.829,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-110.98,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'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(AllylJ2_triplet)"""),
)

species(
    label = '[CH2]CC(=O)C([CH2])O(4623)',
    structure = SMILES('[CH2]CC(=O)C([CH2])O'),
    E0 = (-30.3142,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,340.872,340.947],'cm^-1')),
        HinderedRotor(inertia=(0.00145124,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00145011,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00145026,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.115055,'amu*angstrom^2'), symmetry=1, barrier=(9.49054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.115066,'amu*angstrom^2'), symmetry=1, barrier=(9.49109,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.735022,0.0732832,-7.55104e-05,4.2154e-08,-9.62104e-12,-3529.57,30.1206], Tmin=(100,'K'), Tmax=(1050.32,'K')), NASAPolynomial(coeffs=[12.2345,0.029489,-1.29662e-05,2.45533e-09,-1.71838e-13,-5945.18,-25.9221], Tmin=(1050.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-30.3142,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJCC=O) + radical(CJCO)"""),
)

species(
    label = '[CH2]CC([O])=C(C)O(4614)',
    structure = SMILES('[CH2]CC([O])=C(C)O'),
    E0 = (-138.613,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,322.053,322.255],'cm^-1')),
        HinderedRotor(inertia=(0.00162288,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.143441,'amu*angstrom^2'), symmetry=1, barrier=(10.5683,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.143425,'amu*angstrom^2'), symmetry=1, barrier=(10.5664,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.143458,'amu*angstrom^2'), symmetry=1, barrier=(10.5666,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.149023,0.0765103,-7.49082e-05,3.66676e-08,-6.8673e-12,-16509.4,30.1846], Tmin=(100,'K'), Tmax=(1435.78,'K')), NASAPolynomial(coeffs=[19.7458,0.0146968,-3.65663e-06,4.85292e-10,-2.76616e-14,-21563.9,-70.6997], Tmin=(1435.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-138.613,'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(RCCJ) + radical(C=C(C)OJ)"""),
)

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 = 'C=C(O)C(C)=O(3244)',
    structure = SMILES('C=C(O)C(C)=O'),
    E0 = (-333.051,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2950,3100,1380,975,1025,1650,375,552.5,462.5,1710,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,336.43],'cm^-1')),
        HinderedRotor(inertia=(0.168438,'amu*angstrom^2'), symmetry=1, barrier=(13.528,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.168465,'amu*angstrom^2'), symmetry=1, barrier=(13.5276,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16843,'amu*angstrom^2'), symmetry=1, barrier=(13.5277,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.34047,0.0507425,-3.5558e-05,7.1326e-09,1.49075e-12,-39954.3,19.6241], Tmin=(100,'K'), Tmax=(1048.53,'K')), NASAPolynomial(coeffs=[13.8723,0.0167055,-6.56506e-06,1.22369e-09,-8.67526e-14,-43339.3,-45.0383], Tmin=(1048.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-333.051,'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-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH]C(O)C(=O)CC(5564)',
    structure = SMILES('[CH]C(O)C(=O)CC'),
    E0 = (-3.19103,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,3615,1277.5,1000,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'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 = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.725856,0.0785881,-0.000108626,9.24897e-08,-3.25033e-11,-272.212,27.444], Tmin=(100,'K'), Tmax=(789.086,'K')), NASAPolynomial(coeffs=[6.89798,0.0392746,-1.86372e-05,3.57145e-09,-2.48192e-13,-996.407,0.71246], Tmin=(789.086,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.19103,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(CsJ2_singlet-CsH)"""),
)

species(
    label = 'CCC(=O)C(C)=O(5560)',
    structure = SMILES('CCC(=O)C(C)=O'),
    E0 = (-374.471,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51646,0.0601905,-5.04133e-05,2.65316e-08,-6.55815e-12,-44953.8,22.5887], Tmin=(100,'K'), Tmax=(902.454,'K')), NASAPolynomial(coeffs=[5.68542,0.0417124,-1.97003e-05,3.84325e-09,-2.73025e-13,-45706.3,2.90371], Tmin=(902.454,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-374.471,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs)"""),
)

species(
    label = 'C=C(O)C(=C)OC(5561)',
    structure = SMILES('C=C(O)C(=C)OC'),
    E0 = (-315.18,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.853151,'amu*angstrom^2'), symmetry=1, barrier=(19.6156,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.853387,'amu*angstrom^2'), symmetry=1, barrier=(19.621,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.853436,'amu*angstrom^2'), symmetry=1, barrier=(19.6222,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.852549,'amu*angstrom^2'), symmetry=1, barrier=(19.6018,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.879363,0.085231,-8.65755e-05,4.21603e-08,-7.66487e-12,-37712.8,25.643], Tmin=(100,'K'), Tmax=(1548.07,'K')), NASAPolynomial(coeffs=[23.4666,0.00958852,-9.41414e-07,-3.17674e-11,7.00573e-15,-43724.6,-97.5224], Tmin=(1548.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-315.18,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C(O)C(O)=CC(5562)',
    structure = SMILES('C=C(O)C(O)=CC'),
    E0 = (-369.89,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.87493,'amu*angstrom^2'), symmetry=1, barrier=(20.1164,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.877997,'amu*angstrom^2'), symmetry=1, barrier=(20.1869,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.874595,'amu*angstrom^2'), symmetry=1, barrier=(20.1087,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.875946,'amu*angstrom^2'), symmetry=1, barrier=(20.1397,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.884099,0.0877395,-9.34163e-05,4.76671e-08,-9.0713e-12,-44294.8,25.8217], Tmin=(100,'K'), Tmax=(1473.72,'K')), NASAPolynomial(coeffs=[23.5689,0.00887539,-4.29798e-07,-1.49469e-10,1.60597e-14,-50145.5,-97.0299], Tmin=(1473.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-369.89,'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)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C=C(CC)OO(5563)',
    structure = SMILES('C=C=C(CC)OO'),
    E0 = (33.9932,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,300.836],'cm^-1')),
        HinderedRotor(inertia=(0.232368,'amu*angstrom^2'), symmetry=1, barrier=(5.3426,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.691206,'amu*angstrom^2'), symmetry=1, barrier=(15.8922,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.691038,'amu*angstrom^2'), symmetry=1, barrier=(15.8883,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.691275,'amu*angstrom^2'), symmetry=1, barrier=(15.8938,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.09237,0.0654842,-5.60116e-05,2.59736e-08,-5.06682e-12,4191.76,25.4768], Tmin=(100,'K'), Tmax=(1189.76,'K')), NASAPolynomial(coeffs=[10.852,0.0326716,-1.46425e-05,2.79265e-09,-1.95839e-13,1869.45,-23.3036], Tmin=(1189.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(33.9932,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

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 = (79.8717,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (48.9099,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-59.8722,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-19.4004,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-17.3313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (64.9136,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (59.082,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (100.421,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (24.6912,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (24.8964,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (71.34,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-27.1186,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (3.89844,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (113.19,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-99.7195,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-135.59,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-150.425,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-76.4621,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-5.34099,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-104.095,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (86.8112,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (53.6573,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-154.289,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-1.38046,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-230.217,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (177.107,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction74',
    reactants = ['OH(5)', 'C=C=C([O])CC(4608)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(6.117e+08,'m^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cd_rad/OneDe] for rate rule [O_pri_rad;Cd_rad/OneDe]
Euclidian distance = 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction75',
    reactants = ['H(3)', '[CH2]C(=O)C(=O)CC(4620)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0.493, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for H_rad;O_rad/OneDe
Exact match found for rate rule [H_rad;O_rad/OneDe]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction76',
    reactants = ['CH3(17)', 'C=C([O])C(=C)O(4628)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.54203e+08,'m^3/(mol*s)'), n=-0.441, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C_methyl] for rate rule [C_rad/H2/CO;C_methyl]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction77',
    reactants = ['C2H5(29)', '[CH2]C(O)=C=O(4607)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.12e+14,'cm^3/(mol*s)','*|/',3), n=-0.5, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_sec_rad;C_rad/H2/Cs] for rate rule [CO_rad/OneDe;C_rad/H2/Cs]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction78',
    reactants = ['H(3)', 'C=C(O)C([O])=CC(4627)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/OneDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction79',
    reactants = ['H(3)', '[CH2]CC(=O)C(=C)O(5558)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction80',
    reactants = ['C2H5CO(71)', 'CH2COH(99)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.81e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;CO_rad] for rate rule [Cd_rad/NonDe;CO_rad/NonDe]
Euclidian distance = 2.82842712475
family: R_Recombination"""),
)

reaction(
    label = 'reaction81',
    reactants = ['H(3)', '[CH]=C(O)C(=O)CC(5559)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction82',
    reactants = ['[CH2]C([O])C(=O)CC(4621)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction83',
    reactants = ['C=C(O)C([O])[CH]C(4629)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.24409e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction84',
    reactants = ['[CH2]CC([O])C(=C)O(4630)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction85',
    reactants = ['[CH2]C(O)C(=O)[CH]C(4622)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction86',
    reactants = ['[CH2]C(=O)C([O])CC(3472)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction87',
    reactants = ['[CH]=C(O)C([O])CC(4631)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction88',
    reactants = ['[CH2]CC(O)=C([CH2])O(4611)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2.59e+08,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad_De] for rate rule [R4radEndo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction89',
    reactants = ['C[CH]C([O])=C(C)O(4612)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2.328e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction90',
    reactants = ['[CH2]C([O])=C(O)CC(4613)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(7.76e+08,'s^-1'), n=0.311, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad_NDe] for rate rule [R4radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction91',
    reactants = ['[CH]=C(O)[C](O)CC(4632)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(7.76e+08,'s^-1'), n=0.311, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad_NDe] for rate rule [R4radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction92',
    reactants = ['[CH2]CC(=O)C([CH2])O(4623)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction93',
    reactants = ['[CH2]CC([O])=C(C)O(4614)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(9.63e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction94',
    reactants = ['CH2(S)(23)', 'C=C(O)C(C)=O(3244)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS21',
    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 = 'reaction99',
    reactants = ['[CH]C(O)C(=O)CC(5564)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(6.14647e+14,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH]
Euclidian distance = 1.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction95',
    reactants = ['C=C(O)C(=O)CC(4626)'],
    products = ['CCC(=O)C(C)=O(5560)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(37989.5,'s^-1'), n=2.515, Ea=(204.179,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction96',
    reactants = ['C=C(O)C(=C)OC(5561)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction97',
    reactants = ['C=C(O)C(O)=CC(5562)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1290.48,'s^-1'), n=2.90375, Ea=(139.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_H] for rate rule [R_ROR;R1_doublebond_CHCH3;R2_doublebond;R_O_H]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction98',
    reactants = ['C=C=C(CC)OO(5563)'],
    products = ['C=C(O)C(=O)CC(4626)'],
    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"""),
)

network(
    label = '1286',
    isomers = [
        'C=C(O)C(=O)CC(4626)',
    ],
    reactants = [
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1286',
    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,
)

