species(
    label = '[CH2]C(O)(O[CH]C)C(=O)CC(6332)',
    structure = SMILES('[CH2]C(O)(O[CH]C)C(=O)CC'),
    E0 = (-292.294,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,180,180,180,180,1035.14,1178.6,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.160471,'amu*angstrom^2'), symmetry=1, barrier=(3.68953,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160471,'amu*angstrom^2'), symmetry=1, barrier=(3.68953,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160471,'amu*angstrom^2'), symmetry=1, barrier=(3.68953,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160471,'amu*angstrom^2'), symmetry=1, barrier=(3.68953,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160471,'amu*angstrom^2'), symmetry=1, barrier=(3.68953,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160471,'amu*angstrom^2'), symmetry=1, barrier=(3.68953,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160471,'amu*angstrom^2'), symmetry=1, barrier=(3.68953,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160471,'amu*angstrom^2'), symmetry=1, barrier=(3.68953,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.5915,0.138607,-0.000161926,9.46421e-08,-2.14789e-11,-34911.9,41.4031], Tmin=(100,'K'), Tmax=(1085.97,'K')), NASAPolynomial(coeffs=[27.1036,0.0292293,-1.08458e-05,1.89482e-09,-1.27527e-13,-41361.4,-104.307], Tmin=(1085.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-292.294,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCsJOCs) + radical(CJC(C)OC)"""),
)

species(
    label = 'CH3CHO(37)',
    structure = SMILES('CC=O'),
    E0 = (-178.765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,180,1305.64,1305.66,1305.67,3976.84],'cm^-1')),
        HinderedRotor(inertia=(0.136163,'amu*angstrom^2'), symmetry=1, barrier=(3.13064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'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=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-178.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH3CHO""", 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 = 'C[CH]OC1(O)CC1([O])CC(6431)',
    structure = SMILES('C[CH]OC1(O)CC1([O])CC'),
    E0 = (-188.009,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.12803,0.111084,-5.86863e-05,-2.84367e-08,2.60473e-11,-22369.9,37.6903], Tmin=(100,'K'), Tmax=(934.417,'K')), NASAPolynomial(coeffs=[33.9867,0.0164142,-2.91576e-06,4.08942e-10,-3.34115e-14,-31735.4,-148.092], Tmin=(934.417,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-188.009,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(CCsJOCs) + radical(CC(C)2OJ)"""),
)

species(
    label = '[CH2]C1(O)OC(C)C1([O])CC(6432)',
    structure = SMILES('[CH2]C1(O)OC(C)C1([O])CC'),
    E0 = (-179.921,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-4.02087,0.131241,-0.000131068,6.36913e-08,-1.1372e-11,-21311.8,42.9579], Tmin=(100,'K'), Tmax=(1651.35,'K')), NASAPolynomial(coeffs=[30.7431,0.0166192,6.75068e-07,-6.48158e-10,5.6981e-14,-28646.3,-129.639], Tmin=(1651.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-179.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(511.34,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CJC(C)OC) + radical(CC(C)2OJ)"""),
)

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

species(
    label = '[CH2]C(O)(OC=C)C(=O)CC(6433)',
    structure = SMILES('[CH2]C(O)(OC=C)C(=O)CC'),
    E0 = (-384.884,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,180,180,180,180,961,1244.6,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.159106,'amu*angstrom^2'), symmetry=1, barrier=(3.65815,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159106,'amu*angstrom^2'), symmetry=1, barrier=(3.65815,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159106,'amu*angstrom^2'), symmetry=1, barrier=(3.65815,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159106,'amu*angstrom^2'), symmetry=1, barrier=(3.65815,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159106,'amu*angstrom^2'), symmetry=1, barrier=(3.65815,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159106,'amu*angstrom^2'), symmetry=1, barrier=(3.65815,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159106,'amu*angstrom^2'), symmetry=1, barrier=(3.65815,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (143.16,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.74361,0.136499,-0.000145963,7.31471e-08,-1.36015e-11,-45983,43.8061], Tmin=(100,'K'), Tmax=(1512.59,'K')), NASAPolynomial(coeffs=[36.6001,0.00930486,5.08762e-07,-3.73027e-10,3.12965e-14,-55841.8,-159.769], Tmin=(1512.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-384.884,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CJC(C)OC)"""),
)

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)O[CH]C(4701)',
    structure = SMILES('C=C(O)O[CH]C'),
    E0 = (-148.716,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2950,3100,1380,975,1025,1650,350,440,435,1725,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.783638,'amu*angstrom^2'), symmetry=1, barrier=(18.0174,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.783631,'amu*angstrom^2'), symmetry=1, barrier=(18.0172,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.782719,'amu*angstrom^2'), symmetry=1, barrier=(17.9963,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.783184,'amu*angstrom^2'), symmetry=1, barrier=(18.0069,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.211717,0.0786886,-8.80924e-05,4.68186e-08,-9.32345e-12,-17722.9,23.0618], Tmin=(100,'K'), Tmax=(1372.39,'K')), NASAPolynomial(coeffs=[21.6557,0.00676601,-5.33694e-07,-6.1774e-11,8.31633e-15,-22954,-86.549], Tmin=(1372.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-148.716,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(CCsJOC(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(O[CH]C)C(=O)CC(6434)',
    structure = SMILES('C=C(O[CH]C)C(=O)CC'),
    E0 = (-183.404,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.732593,0.106167,-0.000109489,5.99058e-08,-1.33381e-11,-21889.6,31.3427], Tmin=(100,'K'), Tmax=(1076.45,'K')), NASAPolynomial(coeffs=[16.8385,0.0408738,-1.85036e-05,3.55629e-09,-2.5105e-13,-25672.5,-54.7221], Tmin=(1076.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-183.404,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2]COC([CH2])(O)C(=O)CC(6435)',
    structure = SMILES('[CH2]COC([CH2])(O)C(=O)CC'),
    E0 = (-261.161,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,180,1009.11,1204.66,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.29901,0.135046,-0.000156266,9.17667e-08,-2.11106e-11,-31180.4,41.5444], Tmin=(100,'K'), Tmax=(1066.56,'K')), NASAPolynomial(coeffs=[24.8031,0.0334011,-1.3311e-05,2.40953e-09,-1.65037e-13,-36961.5,-90.9534], Tmin=(1066.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-261.161,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJC(C)OC) + radical(CJCO)"""),
)

species(
    label = 'C[CH]OC(C)([O])C(=O)CC(6436)',
    structure = SMILES('C[CH]OC(C)([O])C(=O)CC'),
    E0 = (-259.071,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,2750,2762.5,2775,2787.5,2800,2812.5,2825,2837.5,2850,1350,1380,1410,1440,1470,1500,700,750,800,1000,1050,1100,1350,1375,1400,900,1000,1100,375,552.5,462.5,1710,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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 = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.20922,0.125384,-0.000130741,6.88589e-08,-1.41584e-11,-30925.9,41.0593], Tmin=(100,'K'), Tmax=(1193.38,'K')), NASAPolynomial(coeffs=[26.2523,0.0299859,-1.08308e-05,1.87243e-09,-1.25435e-13,-37719,-101.283], Tmin=(1193.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-259.071,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(C=OCOJ) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]C([O])(OCC)C(=O)CC(6437)',
    structure = SMILES('[CH2]C([O])(OCC)C(=O)CC'),
    E0 = (-229.017,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3000,3100,440,815,1455,1000,375,552.5,462.5,1710,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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 = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.88598,0.126691,-0.000139437,7.95386e-08,-1.79684e-11,-27329.9,40.2091], Tmin=(100,'K'), Tmax=(1079.77,'K')), NASAPolynomial(coeffs=[22.2819,0.0371609,-1.50626e-05,2.74749e-09,-1.8877e-13,-32549,-78.2417], Tmin=(1079.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-229.017,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJC(C)OC) + radical(C=OCOJ)"""),
)

species(
    label = 'C[CH]OC(C)(O)C(=O)[CH]C(6438)',
    structure = SMILES('C[CH]OC(C)(O)C([O])=CC'),
    E0 = (-351.419,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.05711,0.133282,-0.000142529,7.42224e-08,-1.46755e-11,-41993.2,42.9068], Tmin=(100,'K'), Tmax=(1350.13,'K')), NASAPolynomial(coeffs=[32.3755,0.0184973,-4.10406e-06,4.89376e-10,-2.61028e-14,-50666.8,-135.361], Tmin=(1350.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-351.419,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(CCsJOCs) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][CH]OC(C)(O)C(=O)CC(6439)',
    structure = SMILES('[CH2][CH]OC(C)(O)C(=O)CC'),
    E0 = (-291.215,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,180,180,180,180,998.545,1211.61,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.60174,0.133506,-0.000146803,8.01692e-08,-1.69438e-11,-34777.3,42.3205], Tmin=(100,'K'), Tmax=(1166.96,'K')), NASAPolynomial(coeffs=[28.6267,0.026464,-9.21169e-06,1.56497e-09,-1.04182e-13,-42065.8,-113.16], Tmin=(1166.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-291.215,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJCO) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]C(O)(OCC)C(=O)[CH]C(6440)',
    structure = SMILES('[CH2]C(O)(OCC)C([O])=CC'),
    E0 = (-321.365,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.46101,0.131494,-0.000140936,7.22487e-08,-1.33625e-11,-38409.3,41.069], Tmin=(100,'K'), Tmax=(988.793,'K')), NASAPolynomial(coeffs=[27.9238,0.0264835,-8.79842e-06,1.47253e-09,-9.83186e-14,-45293.5,-109.604], Tmin=(988.793,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-321.365,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(CJC(C)OC)"""),
)

species(
    label = '[CH2]CC(=O)C(C)(O)O[CH]C(6441)',
    structure = SMILES('[CH2]CC(=O)C(C)(O)O[CH]C'),
    E0 = (-291.215,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,180,180,180,180,998.545,1211.61,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159614,'amu*angstrom^2'), symmetry=1, barrier=(3.66984,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.60174,0.133506,-0.000146803,8.01692e-08,-1.69438e-11,-34777.3,42.3205], Tmin=(100,'K'), Tmax=(1166.96,'K')), NASAPolynomial(coeffs=[28.6267,0.026464,-9.21169e-06,1.56497e-09,-1.04182e-13,-42065.8,-113.16], Tmin=(1166.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-291.215,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJCC=O) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]CC(=O)C([CH2])(O)OCC(6442)',
    structure = SMILES('[CH2]CC(=O)C([CH2])(O)OCC'),
    E0 = (-261.161,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,180,1009.11,1204.66,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15992,'amu*angstrom^2'), symmetry=1, barrier=(3.67687,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.29901,0.135046,-0.000156266,9.17667e-08,-2.11106e-11,-31180.4,41.5444], Tmin=(100,'K'), Tmax=(1066.56,'K')), NASAPolynomial(coeffs=[24.8031,0.0334011,-1.3311e-05,2.40953e-09,-1.65037e-13,-36961.5,-90.9534], Tmin=(1066.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-261.161,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJCC=O) + radical(CJC(C)OC)"""),
)

species(
    label = 'C[CH][O](176)',
    structure = SMILES('C[CH][O]'),
    E0 = (157.6,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1642.51],'cm^-1')),
        HinderedRotor(inertia=(0.123965,'amu*angstrom^2'), symmetry=1, barrier=(2.85019,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65562,0.0114444,2.34936e-06,-4.83164e-09,1.17966e-12,18963.9,10.3625], Tmin=(100,'K'), Tmax=(1718.65,'K')), NASAPolynomial(coeffs=[6.06294,0.0136322,-6.35953e-06,1.18407e-09,-7.90642e-14,16985.9,-5.90233], Tmin=(1718.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.6,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = 'C[CH]OC1(O)CO[C]1CC(5618)',
    structure = SMILES('C[CH]OC1(O)CO[C]1CC'),
    E0 = (-196.802,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.04474,0.127426,-0.000131417,6.78194e-08,-1.3127e-11,-23392.6,41.6435], Tmin=(100,'K'), Tmax=(1466.27,'K')), NASAPolynomial(coeffs=[28.6372,0.0211623,-2.41783e-06,-5.82905e-11,1.92003e-14,-30551.3,-116.058], Tmin=(1466.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-196.802,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CCsJOCs) + radical(C2CsJOCs)"""),
)

species(
    label = '[CH2]C1(O)OC(C)O[C]1CC(6443)',
    structure = SMILES('[CH2]C1(O)OC(C)O[C]1CC'),
    E0 = (-289.401,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.52507,0.128339,-0.000140257,7.41479e-08,-1.42507e-11,-34504,40.5024], Tmin=(100,'K'), Tmax=(1547.21,'K')), NASAPolynomial(coeffs=[29.2341,0.0116358,3.92007e-06,-1.34777e-09,1.08719e-13,-40809.6,-119.458], Tmin=(1547.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-289.401,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(511.34,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(1,3-Dioxolane) + radical(C2CsJOCs) + radical(CJC(C)OC)"""),
)

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)O[CH]C(6444)',
    structure = SMILES('C=C([C]=O)O[CH]C'),
    E0 = (47.7893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2950,3100,1380,975,1025,1650,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.857422,'amu*angstrom^2'), symmetry=1, barrier=(19.7138,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.858541,'amu*angstrom^2'), symmetry=1, barrier=(19.7395,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.857821,'amu*angstrom^2'), symmetry=1, barrier=(19.723,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.858593,'amu*angstrom^2'), symmetry=1, barrier=(19.7407,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0712212,0.0880764,-0.000109255,6.52087e-08,-1.50484e-11,5895.73,24.185], Tmin=(100,'K'), Tmax=(1067.34,'K')), NASAPolynomial(coeffs=[19.3294,0.0153699,-7.07645e-06,1.38701e-09,-9.96463e-14,1754.33,-70.6759], Tmin=(1067.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(47.7893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H) + radical(C=CCJ=O) + radical(CCsJOC(O))"""),
)

species(
    label = 'C=COC(C)(O)C(=O)CC(6445)',
    structure = SMILES('C=COC(C)(O)C(=O)CC'),
    E0 = (-595.394,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.06577,0.108355,-4.97773e-05,-3.85262e-08,2.97973e-11,-71367.9,38.0156], Tmin=(100,'K'), Tmax=(934.469,'K')), NASAPolynomial(coeffs=[34.4591,0.0154348,-2.43149e-06,3.28492e-10,-2.88926e-14,-80963.4,-150.537], Tmin=(934.469,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-595.394,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

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

species(
    label = '[CH2]C(O)(O[CH]C)C(C)=O(6446)',
    structure = SMILES('[CH2]C(O)(O[CH]C)C(C)=O'),
    E0 = (-266.877,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,375,552.5,462.5,1710,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,180,180,482.021,653.095,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.156726,'amu*angstrom^2'), symmetry=1, barrier=(3.60345,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156726,'amu*angstrom^2'), symmetry=1, barrier=(3.60345,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156726,'amu*angstrom^2'), symmetry=1, barrier=(3.60345,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156726,'amu*angstrom^2'), symmetry=1, barrier=(3.60345,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156726,'amu*angstrom^2'), symmetry=1, barrier=(3.60345,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156726,'amu*angstrom^2'), symmetry=1, barrier=(3.60345,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156726,'amu*angstrom^2'), symmetry=1, barrier=(3.60345,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.14472,0.120334,-0.000136364,7.48857e-08,-1.56721e-11,-31863.9,38.4676], Tmin=(100,'K'), Tmax=(1230.1,'K')), NASAPolynomial(coeffs=[28.7781,0.01581,-4.06408e-06,5.59977e-10,-3.3159e-14,-39171.2,-115.9], Tmin=(1230.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-266.877,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(CJC(C)OC) + radical(CCsJOCs)"""),
)

species(
    label = 'C[CH]O[C](O)CC(=O)CC(6447)',
    structure = SMILES('C[CH]O[C](O)CC(=O)CC'),
    E0 = (-274.769,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,360,370,350,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.63562,0.135096,-0.000199015,1.69209e-07,-5.79173e-11,-32854.8,41.7057], Tmin=(100,'K'), Tmax=(811.728,'K')), NASAPolynomial(coeffs=[11.1363,0.0571065,-2.70819e-05,5.15642e-09,-3.5578e-13,-34432.4,-14.1925], Tmin=(811.728,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-274.769,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(Cs_P) + radical(CCsJOCs)"""),
)

species(
    label = 'CCC(=O)C1(O)CC(C)O1(6333)',
    structure = SMILES('CCC(=O)C1(O)CC(C)O1'),
    E0 = (-542.63,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.99637,0.0869618,-6.58838e-06,-7.35662e-08,4.1549e-11,-65061.9,34.1754], Tmin=(100,'K'), Tmax=(902.841,'K')), NASAPolynomial(coeffs=[27.5315,0.0227548,-3.22854e-06,2.41652e-10,-1.33132e-14,-72747.5,-114.575], Tmin=(902.841,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-542.63,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(511.34,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Oxetane)"""),
)

species(
    label = 'C=C(O)[C](CC)OO[CH]C(6330)',
    structure = SMILES('[CH2]C(O)=C(CC)OO[CH]C'),
    E0 = (-49.4359,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1277.5,1000,325,375,415,465,420,450,1700,1750,350,500,795,815,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.39469,0.117768,-0.000119877,6.46804e-08,-1.40948e-11,-5750.68,40.4812], Tmin=(100,'K'), Tmax=(1105.17,'K')), NASAPolynomial(coeffs=[19.2795,0.0429424,-1.83226e-05,3.42157e-09,-2.3781e-13,-10320.5,-61.3279], Tmin=(1105.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-49.4359,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCsJOOC) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]C(O[CH]C)=C(CC)OO(6448)',
    structure = SMILES('[CH2]C(O[CH]C)=C(CC)OO'),
    E0 = (-23.1893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.9626,0.126523,-0.000136523,7.53497e-08,-1.64109e-11,-2570.31,41.0742], Tmin=(100,'K'), Tmax=(1120.29,'K')), NASAPolynomial(coeffs=[23.6014,0.0352464,-1.43074e-05,2.6208e-09,-1.80799e-13,-8298.07,-85.1607], Tmin=(1120.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-23.1893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2]C(O)(O[CH]C)C(=C)OC(6449)',
    structure = SMILES('[CH2]C(O)(O[CH]C)C(=C)OC'),
    E0 = (-224.004,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,350,440,435,1725,3000,3100,440,815,1455,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.60123,0.145718,-0.000166276,9.0519e-08,-1.85858e-11,-26649.4,42.9354], Tmin=(100,'K'), Tmax=(1300.14,'K')), NASAPolynomial(coeffs=[35.6914,0.0142158,-2.31289e-06,1.64793e-10,-4.31873e-15,-35969.5,-153.492], Tmin=(1300.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-224.004,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJC(C)OC) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]C(O)(O[CH]C)C(O)=CC(6450)',
    structure = SMILES('[CH2]C(O)(O[CH]C)C(O)=CC'),
    E0 = (-278.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3580,3650,1210,1345,900,1100,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,350,440,435,1725,3000,3100,440,815,1455,1000,180,180,180,520.527,615.793,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.157381,'amu*angstrom^2'), symmetry=1, barrier=(3.6185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157381,'amu*angstrom^2'), symmetry=1, barrier=(3.6185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157381,'amu*angstrom^2'), symmetry=1, barrier=(3.6185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157381,'amu*angstrom^2'), symmetry=1, barrier=(3.6185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157381,'amu*angstrom^2'), symmetry=1, barrier=(3.6185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157381,'amu*angstrom^2'), symmetry=1, barrier=(3.6185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157381,'amu*angstrom^2'), symmetry=1, barrier=(3.6185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157381,'amu*angstrom^2'), symmetry=1, barrier=(3.6185,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.66608,0.148852,-0.00017496,9.7991e-08,-2.06724e-11,-33228.5,43.3358], Tmin=(100,'K'), Tmax=(1266.25,'K')), NASAPolynomial(coeffs=[35.7091,0.013584,-1.82702e-06,5.00458e-11,4.6619e-15,-42327.7,-152.476], Tmin=(1266.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-278.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(CCsJOCs) + radical(CJC(C)OC)"""),
)

species(
    label = 'CHCH3(T)(95)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.414,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438699,'amu*angstrom^2'), symmetry=1, barrier=(26.7685,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.82363,-0.000909515,3.2138e-05,-3.7348e-08,1.3309e-11,41371.4,7.10948], Tmin=(100,'K'), Tmax=(960.812,'K')), NASAPolynomial(coeffs=[4.30487,0.00943069,-3.27559e-06,5.95121e-10,-4.27307e-14,40709.1,1.84202], Tmin=(960.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCH3(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C([O])(O)C(=O)CC(4996)',
    structure = SMILES('[CH2]C([O])(O)C(=O)CC'),
    E0 = (-206.342,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,180,1600,1704.87,2798.05,3200],'cm^-1')),
        HinderedRotor(inertia=(0.153863,'amu*angstrom^2'), symmetry=1, barrier=(3.53761,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153863,'amu*angstrom^2'), symmetry=1, barrier=(3.53761,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153863,'amu*angstrom^2'), symmetry=1, barrier=(3.53761,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153863,'amu*angstrom^2'), symmetry=1, barrier=(3.53761,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153863,'amu*angstrom^2'), symmetry=1, barrier=(3.53761,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.520056,0.0941117,-0.000106227,6.02089e-08,-1.32794e-11,-24649.9,32.6512], Tmin=(100,'K'), Tmax=(1115.68,'K')), NASAPolynomial(coeffs=[19.9145,0.0208496,-7.7298e-06,1.35337e-09,-9.12887e-14,-29209.7,-68.1708], Tmin=(1115.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-206.342,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJC(O)2C) + radical(C=OCOJ)"""),
)

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 = 'C[CH]O[C](O)C(=O)CC(6451)',
    structure = SMILES('C[CH]OC(O)=C([O])CC'),
    E0 = (-284.141,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.04209,0.119766,-0.000137456,7.70413e-08,-1.64898e-11,-33945.5,35.9052], Tmin=(100,'K'), Tmax=(1195.09,'K')), NASAPolynomial(coeffs=[27.7182,0.016975,-4.44533e-06,6.14713e-10,-3.61121e-14,-40831.5,-112.024], Tmin=(1195.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-284.141,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsCs) + radical(CCsJOC(O)) + radical(C=C(C)OJ)"""),
)

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 = (-292.294,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-188.009,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-179.921,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-166.632,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-292.294,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-98.9729,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-142.678,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-102.797,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-120.393,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-175.127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-205.685,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-237.032,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-267.566,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-238.496,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-218.484,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-27.3426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-105.869,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-234.136,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (128.311,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-267.32,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (152.985,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-90.5933,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-284.009,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (93.6777,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (119.924,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (89.7958,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-150.867,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (137.55,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (97.4218,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    products = ['CH3CHO(37)', '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)(O[CH]C)C(=O)CC(6332)'],
    products = ['C[CH]OC1(O)CC1([O])CC(6431)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.34238e+09,'s^-1'), n=0.889391, Ea=(104.284,'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 101.0 to 104.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    products = ['[CH2]C1(O)OC(C)C1([O])CC(6432)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.13771e+06,'s^-1'), n=1.58803, Ea=(112.372,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_csHNd] for rate rule [R5_SS_CO;carbonylbond_intra_Nd;radadd_intra_csHNd]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic
Ea raised from 108.6 to 112.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]C(O)(OC=C)C(=O)CC(6433)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6.67e+12,'cm^3/(mol*s)'), n=0.1, Ea=(6.4601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2816 used for Cds-HH_Cds-OsH;HJ
Exact match found for rate rule [Cds-HH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH3CHO(37)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(71.4146,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from 70.8 to 71.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H5CO(71)', 'C=C(O)O[CH]C(4701)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    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-OsOs_Cds;CO_rad/NonDe]
Euclidian distance = 2.82842712475
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['OH(5)', 'C=C(O[CH]C)C(=O)CC(6434)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.812049,'m^3/(mol*s)'), n=2.01336, Ea=(12.3541,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDe_Cds;YJ] for rate rule [Cds-COOs_Cds;OJ_pri]
Euclidian distance = 2.82842712475
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]COC([CH2])(O)C(=O)CC(6435)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.7e+13,'s^-1','+|-',2), n=-0.1, Ea=(158.364,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C[CH]OC(C)([O])C(=O)CC(6436)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['[CH2]C([O])(OCC)C(=O)CC(6437)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(210000,'s^-1'), n=1.76, Ea=(53.8899,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 326 used for R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    products = ['C[CH]OC(C)(O)C(=O)[CH]C(6438)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[CH2][CH]OC(C)(O)C(=O)CC(6439)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(91273.5,'s^-1'), n=1.79, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;Cs_H_out_2H] for rate rule [R5HJ_1;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 = 'reaction13',
    reactants = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    products = ['[CH2]C(O)(OCC)C(=O)[CH]C(6440)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(0.0564,'s^-1'), n=3.28, Ea=(24.7274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R5H_SSSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]CC(=O)C(C)(O)O[CH]C(6441)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['[CH2]CC(=O)C([CH2])(O)OCC(6442)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(25800,'s^-1'), n=1.67, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 114 used for R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R6H_SSSSS;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 = 'reaction16',
    reactants = ['C[CH][O](176)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    products = ['C[CH]OC1(O)CO[C]1CC(5618)'],
    transitionState = 'TS17',
    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 = 'reaction18',
    reactants = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    products = ['[CH2]C1(O)OC(C)O[C]1CC(6443)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.64e+06,'s^-1'), n=1.15, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_csHCs] for rate rule [R5_SS_CO;carbonyl_intra_Nd;radadd_intra_csHCs]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CH3CH2OH(54)', '[CH2]C(=C=O)O[CH]C(6444)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    products = ['C=COC(C)(O)C(=O)CC(6445)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CH2(S)(23)', '[CH2]C(O)(O[CH]C)C(C)=O(6446)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    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 = 'reaction22',
    reactants = ['C[CH]O[C](O)CC(=O)CC(6447)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.77139e+09,'s^-1'), n=0.981, Ea=(184.175,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ;CO] + [cCs(-HH)CJ;CsJ;C] for rate rule [cCs(-HH)CJ;CsJ;CO]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    products = ['CCC(=O)C1(O)CC(C)O1(6333)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C(O)[C](CC)OO[CH]C(6330)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['[CH2]C(O[CH]C)=C(CC)OO(6448)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS25',
    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 = 'reaction26',
    reactants = ['[CH2]C(O)(O[CH]C)C(=C)OC(6449)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS26',
    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 template [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C] for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_Cs;R_O_C]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]C(O)(O[CH]C)C(O)=CC(6450)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1713.16,'s^-1'), n=2.9, Ea=(127.847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_Cs;R_O_H] for rate rule [R_ROR;R1_doublebond_CHCH3;R2_doublebond_Cs;R_O_H]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction28',
    reactants = ['CHCH3(T)(95)', '[CH2]C([O])(O)C(=O)CC(4996)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction29',
    reactants = ['CH2(19)', 'C[CH]O[C](O)C(=O)CC(6451)'],
    products = ['[CH2]C(O)(O[CH]C)C(=O)CC(6332)'],
    transitionState = 'TS29',
    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."""),
)

network(
    label = '1369',
    isomers = [
        '[CH2]C(O)(O[CH]C)C(=O)CC(6332)',
    ],
    reactants = [
        ('CH3CHO(37)', 'C=C(O)C(=O)CC(4626)'),
        ('CH3CHO(37)', '[CH2]C(O)=C([O])CC(4557)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1369',
    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,
)

