species(
    label = '[CH2]C(O)C([O])C=O(1251)',
    structure = SMILES('[CH2]C(O)C([O])C=O'),
    E0 = (-114.133,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,375.795,375.99],'cm^-1')),
        HinderedRotor(inertia=(0.00119388,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00119603,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.062076,'amu*angstrom^2'), symmetry=1, barrier=(6.23925,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.062039,'amu*angstrom^2'), symmetry=1, barrier=(6.23313,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.00754,0.0622634,-6.02639e-05,3.01758e-08,-6.02618e-12,-13616.3,30.9633], Tmin=(100,'K'), Tmax=(1210.34,'K')), NASAPolynomial(coeffs=[13.7168,0.0202604,-8.20775e-06,1.5022e-09,-1.03436e-13,-16692.8,-32.7773], Tmin=(1210.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-114.133,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJCO) + radical(C=OCOJ)"""),
)

species(
    label = 'CH2CHOH(42)',
    structure = SMILES('C=CO'),
    E0 = (-138.725,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(1.72808,'amu*angstrom^2'), symmetry=1, barrier=(39.7321,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.11,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.28758,0.0197013,1.96383e-06,-1.9439e-08,1.02617e-11,-16537.3,14.1333], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[7.49818,0.0103957,-3.66891e-06,5.85206e-10,-3.47374e-14,-18164.3,-13.8388], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-138.725,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH2CHOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'OCHCHO(48)',
    structure = SMILES('O=CC=O'),
    E0 = (-225.3,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,180,857.339,857.946,861.419,1717.87],'cm^-1')),
        HinderedRotor(inertia=(0.00964493,'amu*angstrom^2'), symmetry=1, barrier=(5.0669,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3660.03,'J/mol'), sigma=(4.01,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.68412,0.000478013,4.26391e-05,-5.79018e-08,2.31669e-11,-27198.5,4.51187], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[8.72507,0.00633097,-2.35575e-06,3.89783e-10,-2.37487e-14,-29102.4,-20.3904], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-225.3,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""OCHCHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(O)C1OC1[O](6277)',
    structure = SMILES('[CH2]C(O)C1OC1[O]'),
    E0 = (-62.618,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.811727,0.0667931,-7.41523e-05,4.56054e-08,-1.10002e-11,-7413.54,26.7599], Tmin=(100,'K'), Tmax=(1112.74,'K')), NASAPolynomial(coeffs=[12.104,0.0212572,-6.10501e-06,8.44473e-10,-4.6804e-14,-9620.57,-27.5499], Tmin=(1112.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-62.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CJCO) + radical(CCOJ)"""),
)

species(
    label = '[O]C1CC(O)C1[O](6278)',
    structure = SMILES('[O]C1CC(O)C1[O]'),
    E0 = (-42.8166,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38116,0.0427833,9.47502e-06,-4.77039e-08,2.24368e-11,-5042.01,23.8754], Tmin=(100,'K'), Tmax=(967.337,'K')), NASAPolynomial(coeffs=[16.3898,0.0166186,-5.61632e-06,1.05876e-09,-7.98753e-14,-9625.21,-56.7153], Tmin=(967.337,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-42.8166,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + ring(Cyclobutane) + radical(CC(C)OJ) + radical(CC(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 = 'C=C(O)C([O])C=O(6279)',
    structure = SMILES('C=C(O)C([O])C=O'),
    E0 = (-241.163,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2782.5,750,1395,475,1775,1000,2950,3100,1380,975,1025,1650,3615,1277.5,1000,1380,1390,370,380,2900,435,246.261,4000],'cm^-1')),
        HinderedRotor(inertia=(0.435262,'amu*angstrom^2'), symmetry=1, barrier=(18.3212,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.419167,'amu*angstrom^2'), symmetry=1, barrier=(18.3263,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.416358,'amu*angstrom^2'), symmetry=1, barrier=(18.3383,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (101.081,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.06631,0.0549406,-3.62242e-05,-9.0911e-10,6.6365e-12,-28890.9,27.6228], Tmin=(100,'K'), Tmax=(961.285,'K')), NASAPolynomial(coeffs=[16.8081,0.0117502,-3.64622e-06,6.43589e-10,-4.69304e-14,-32948.3,-53.0627], Tmin=(961.285,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-241.163,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=OCOJ)"""),
)

species(
    label = '[CH2]C(O)C(=O)C=O(6280)',
    structure = SMILES('[CH2]C(O)C(=O)C=O'),
    E0 = (-269.608,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,375,552.5,462.5,1710,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180],'cm^-1')),
        HinderedRotor(inertia=(0.0171691,'amu*angstrom^2'), symmetry=1, barrier=(3.63675,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.939292,'amu*angstrom^2'), symmetry=1, barrier=(21.5962,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0171809,'amu*angstrom^2'), symmetry=1, barrier=(3.63709,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.101908,'amu*angstrom^2'), symmetry=1, barrier=(21.5959,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (101.081,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.17577,0.0585774,-5.41886e-05,2.51475e-08,-4.65438e-12,-32321.7,27.411], Tmin=(100,'K'), Tmax=(1295.83,'K')), NASAPolynomial(coeffs=[13.9814,0.019049,-8.43254e-06,1.60749e-09,-1.12924e-13,-35640.5,-37.6873], Tmin=(1295.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-269.608,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(CJCO)"""),
)

species(
    label = '[O]C=C[O](2537)',
    structure = SMILES('[O]C=C[O]'),
    E0 = (-18.8461,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,714.947,715.113],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.7018,-0.0027881,5.18222e-05,-5.96735e-08,2.03775e-11,-2247.83,13.3237], Tmin=(100,'K'), Tmax=(1035.3,'K')), NASAPolynomial(coeffs=[6.65087,0.0113883,-5.76543e-06,1.26602e-09,-9.87778e-14,-4228.83,-7.62441], Tmin=(1035.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.8461,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=COJ) + radical(C=COJ)"""),
)

species(
    label = '[CH2][CH]O(284)',
    structure = SMILES('[CH2][CH]O'),
    E0 = (143.484,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.217851,'amu*angstrom^2'), symmetry=1, barrier=(5.00882,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0197382,'amu*angstrom^2'), symmetry=1, barrier=(14.867,'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=[2.84769,0.0229973,-1.85068e-05,7.77211e-09,-1.30725e-12,17300.5,13.0245], Tmin=(100,'K'), Tmax=(1418.34,'K')), NASAPolynomial(coeffs=[7.97636,0.00853337,-3.21015e-06,5.82141e-10,-3.99268e-14,15845.7,-13.5107], Tmin=(1418.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.484,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CJCO) + radical(CCsJOH)"""),
)

species(
    label = 'HCO(16)',
    structure = SMILES('[CH]=O'),
    E0 = (32.4782,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1131.19,1955.83,1955.83],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.018,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'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=[4.23755,-0.00332075,1.4003e-05,-1.3424e-08,4.37416e-12,3872.41,3.30835], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.92002,0.00252279,-6.71004e-07,1.05616e-10,-7.43798e-15,3653.43,3.58077], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(32.4782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HCO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(O)C=O(740)',
    structure = SMILES('[CH2]C(O)C=O'),
    E0 = (-161.616,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.00277468,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0027782,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.410907,'amu*angstrom^2'), symmetry=1, barrier=(17.7188,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0706,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.16157,0.0325922,-7.29972e-06,-1.58426e-08,8.8477e-12,-19364.7,21.4374], Tmin=(100,'K'), Tmax=(987.001,'K')), NASAPolynomial(coeffs=[11.4526,0.0129208,-4.73227e-06,8.81954e-10,-6.39825e-14,-22074.6,-27.7017], Tmin=(987.001,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-161.616,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJCO)"""),
)

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=CC([O])C=O(2572)',
    structure = SMILES('C=CC([O])C=O'),
    E0 = (-26.6044,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3010,987.5,1337.5,450,1655,180,4000],'cm^-1')),
        HinderedRotor(inertia=(0.796297,'amu*angstrom^2'), symmetry=1, barrier=(18.3084,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0379626,'amu*angstrom^2'), symmetry=1, barrier=(18.3123,'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=[2.03604,0.0365188,-1.44093e-05,-5.26523e-09,3.93449e-12,-3123.41,24.0883], Tmin=(100,'K'), Tmax=(1084.25,'K')), NASAPolynomial(coeffs=[10.1946,0.0190919,-7.83047e-06,1.46841e-09,-1.03414e-13,-5637.41,-19.3665], Tmin=(1084.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-26.6044,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=OCOJ)"""),
)

species(
    label = 'C[C](O)C([O])C=O(4637)',
    structure = SMILES('C[C](O)C([O])C=O'),
    E0 = (-149.094,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.2292,0.0630789,-6.76547e-05,4.00069e-08,-9.71099e-12,-17833.9,28.9659], Tmin=(100,'K'), Tmax=(989.29,'K')), NASAPolynomial(coeffs=[10.3846,0.0260609,-1.15263e-05,2.18281e-09,-1.52587e-13,-19645.4,-15.105], Tmin=(989.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-149.094,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(C2CsJOH)"""),
)

species(
    label = '[CH2]C(O)[C](O)C=O(6281)',
    structure = SMILES('[CH2]C(O)C(O)=C[O]'),
    E0 = (-259.628,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.22592,0.0836679,-9.01408e-05,4.40421e-08,-7.78674e-12,-31010.9,34.0908], Tmin=(100,'K'), Tmax=(1667.75,'K')), NASAPolynomial(coeffs=[24.7587,0.000541549,3.33544e-06,-8.0368e-10,5.69508e-14,-36784.8,-95.8866], Tmin=(1667.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-259.628,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(CJCO) + radical(C=COJ)"""),
)

species(
    label = 'CC([O])C([O])C=O(1189)',
    structure = SMILES('CC([O])C([O])C=O'),
    E0 = (-95.3615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2800,2850,1350,1500,750,1050,1375,1000,180,610.006,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0134485,'amu*angstrom^2'), symmetry=1, barrier=(3.56939,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.807797,'amu*angstrom^2'), symmetry=1, barrier=(18.5728,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0721351,'amu*angstrom^2'), symmetry=1, barrier=(18.6249,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4439.51,'J/mol'), sigma=(7.11771,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=693.44 K, Pc=27.94 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.13498,0.0552044,-4.16136e-05,1.44536e-08,-1.61151e-12,-11359.7,29.6857], Tmin=(100,'K'), Tmax=(1185.98,'K')), NASAPolynomial(coeffs=[13.766,0.0207402,-8.31549e-06,1.52102e-09,-1.04838e-13,-14927.9,-35.8185], Tmin=(1185.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-95.3615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)OJ) + radical(C=OCOJ)"""),
)

species(
    label = 'CC(O)[C]([O])C=O(4639)',
    structure = SMILES('CC(O)C([O])=C[O]'),
    E0 = (-333.412,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.696488,0.058356,-2.30957e-05,-2.71352e-08,1.91087e-11,-39968,28.0304], Tmin=(100,'K'), Tmax=(923.956,'K')), NASAPolynomial(coeffs=[21.1026,0.00717191,-3.24904e-07,-3.90742e-11,9.64973e-17,-45325,-77.3862], Tmin=(923.956,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-333.412,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C](O)C(O)C=O(6282)',
    structure = SMILES('[CH2][C](O)C(O)C=O'),
    E0 = (-181.238,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.814966,0.071458,-8.46082e-05,5.24379e-08,-1.29514e-11,-21684.4,30.3048], Tmin=(100,'K'), Tmax=(986.614,'K')), NASAPolynomial(coeffs=[12.9652,0.0221973,-9.71366e-06,1.8302e-09,-1.27625e-13,-24081.9,-28.149], Tmin=(986.614,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-181.238,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJCO) + radical(C2CsJOH)"""),
)

species(
    label = '[CH2]C(O)C(O)[C]=O(6283)',
    structure = SMILES('[CH2]C(O)C(O)[C]=O'),
    E0 = (-197.906,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.619233,0.0690432,-7.46868e-05,4.05546e-08,-8.57086e-12,-23676.3,32.3946], Tmin=(100,'K'), Tmax=(1163.27,'K')), NASAPolynomial(coeffs=[16.1934,0.0154908,-5.63325e-06,9.80566e-10,-6.60448e-14,-27299.7,-45.0972], Tmin=(1163.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-197.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CJCO)"""),
)

species(
    label = '[CH2]C([O])C(O)C=O(4642)',
    structure = SMILES('[CH2]C([O])C(O)C=O'),
    E0 = (-127.506,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,180,515.487],'cm^-1')),
        HinderedRotor(inertia=(0.000222995,'amu*angstrom^2'), symmetry=1, barrier=(2.5319,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.939999,'amu*angstrom^2'), symmetry=1, barrier=(21.6124,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.114693,'amu*angstrom^2'), symmetry=1, barrier=(21.6117,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.114664,'amu*angstrom^2'), symmetry=1, barrier=(21.6105,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.70687,0.0637195,-5.89187e-05,2.71769e-08,-4.91348e-12,-15209.5,31.0763], Tmin=(100,'K'), Tmax=(1346.62,'K')), NASAPolynomial(coeffs=[16.6142,0.0164685,-6.28588e-06,1.12024e-09,-7.6068e-14,-19493.8,-50.4015], Tmin=(1346.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-127.506,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)OJ) + radical(CJCO)"""),
)

species(
    label = 'CC(O)C([O])[C]=O(4643)',
    structure = SMILES('CC(O)C([O])[C]=O'),
    E0 = (-165.762,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0114,0.0609285,-5.86603e-05,2.92983e-08,-5.80917e-12,-19824.9,31.1344], Tmin=(100,'K'), Tmax=(1224.05,'K')), NASAPolynomial(coeffs=[13.858,0.0189479,-7.21558e-06,1.27944e-09,-8.65905e-14,-22969.9,-33.4402], Tmin=(1224.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-165.762,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(C=OCOJ)"""),
)

species(
    label = '[CH2]C(O)C1[CH]OO1(6284)',
    structure = SMILES('[CH2]C(O)C1[CH]OO1'),
    E0 = (150.651,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16091,0.0663604,-7.47905e-05,4.8569e-08,-1.31778e-11,18218,22.6423], Tmin=(100,'K'), Tmax=(883.24,'K')), NASAPolynomial(coeffs=[9.06596,0.0305596,-1.39893e-05,2.67571e-09,-1.87549e-13,16821.6,-14.5134], Tmin=(883.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(150.651,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(12dioxetane) + radical(CJCO) + radical(CCsJOO)"""),
)

species(
    label = '[O]C1[CH]OCC1O(6285)',
    structure = SMILES('[O]C1[CH]OCC1O'),
    E0 = (-132.686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.37854,0.0447007,8.67282e-06,-5.76171e-08,3.12381e-11,-15851.6,20.2095], Tmin=(100,'K'), Tmax=(866.116,'K')), NASAPolynomial(coeffs=[16.9192,0.0111418,6.13157e-07,-4.73933e-10,4.05252e-14,-19976.9,-60.8054], Tmin=(866.116,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-132.686,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(Tetrahydrofuran) + radical(CCsJOCs) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=C(O)C(O)C=O(6286)',
    structure = SMILES('C=C(O)C(O)C=O'),
    E0 = (-484.896,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.850385,0.0575679,-3.13668e-05,-1.0446e-08,1.08114e-11,-58195.5,27.6175], Tmin=(100,'K'), Tmax=(956.836,'K')), NASAPolynomial(coeffs=[18.461,0.0118643,-3.483e-06,6.18372e-10,-4.64009e-14,-62843.5,-63.2444], Tmin=(956.836,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-484.896,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CC(O)C(=O)C=O(4646)',
    structure = SMILES('CC(O)C(=O)C=O'),
    E0 = (-481.197,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0572,0.0563602,-4.38284e-05,1.68041e-08,-2.56139e-12,-57761.7,27.2175], Tmin=(100,'K'), Tmax=(1558.57,'K')), NASAPolynomial(coeffs=[15.5903,0.0190617,-7.93169e-06,1.4496e-09,-9.84787e-14,-62291.9,-49.3456], Tmin=(1558.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-481.197,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H)"""),
)

species(
    label = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C(O)C[O](965)',
    structure = SMILES('[CH2]C(O)C[O]'),
    E0 = (-15.5274,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,236.575,1788.76],'cm^-1')),
        HinderedRotor(inertia=(0.133214,'amu*angstrom^2'), symmetry=1, barrier=(4.78504,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.12263,'amu*angstrom^2'), symmetry=1, barrier=(4.8533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.135091,'amu*angstrom^2'), symmetry=1, barrier=(4.88912,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3934.9,'J/mol'), sigma=(6.55965,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=614.62 K, Pc=31.63 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.87813,0.0514663,-7.13262e-05,6.22163e-08,-2.20876e-11,-1795.75,21.5316], Tmin=(100,'K'), Tmax=(823.399,'K')), NASAPolynomial(coeffs=[5.03922,0.0277105,-1.27484e-05,2.39974e-09,-1.64655e-13,-2031.58,8.62445], Tmin=(823.399,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-15.5274,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CJCO)"""),
)

species(
    label = '[O]C(C=O)C[CH]O(1249)',
    structure = SMILES('[O]C(C=O)C[CH]O'),
    E0 = (-132.782,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14203,0.0649547,-7.16306e-05,4.32319e-08,-1.06435e-11,-15868.7,29.7489], Tmin=(100,'K'), Tmax=(979.145,'K')), NASAPolynomial(coeffs=[10.7887,0.0255463,-1.12593e-05,2.12731e-09,-1.48479e-13,-17757.8,-16.5874], Tmin=(979.145,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-132.782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'O=CC1OCC1O(1254)',
    structure = SMILES('O=CC1OCC1O'),
    E0 = (-385.424,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.87012,0.0312493,4.0169e-05,-8.36525e-08,3.81952e-11,-46264.3,23.1721], Tmin=(100,'K'), Tmax=(892.552,'K')), NASAPolynomial(coeffs=[15.1425,0.0137922,-1.1165e-06,-6.53293e-11,7.71395e-15,-50307.5,-48.7276], Tmin=(892.552,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-385.424,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + ring(Oxetane)"""),
)

species(
    label = '[CH2][CH]C(C=O)OO(6287)',
    structure = SMILES('[CH2][CH]C(C=O)OO'),
    E0 = (80.1813,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,282.483],'cm^-1')),
        HinderedRotor(inertia=(0.00211275,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00485005,'amu*angstrom^2'), symmetry=1, barrier=(7.54551,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.470514,'amu*angstrom^2'), symmetry=1, barrier=(26.6369,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.470826,'amu*angstrom^2'), symmetry=1, barrier=(26.6364,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0171203,'amu*angstrom^2'), symmetry=1, barrier=(26.6368,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.23605,0.0597181,-5.11872e-05,2.2343e-08,-3.98006e-12,9743.78,31.2238], Tmin=(100,'K'), Tmax=(1316.65,'K')), NASAPolynomial(coeffs=[12.7326,0.0247915,-1.1397e-05,2.19581e-09,-1.54607e-13,6716.39,-27.403], Tmin=(1316.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(80.1813,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(RCCJ) + radical(CCJCOOH)"""),
)

species(
    label = '[CH2]C(O)O[CH]C=O(1252)',
    structure = SMILES('[CH2]C(O)OC=C[O]'),
    E0 = (-241.479,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.971617,'amu*angstrom^2'), symmetry=1, barrier=(22.3394,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.971707,'amu*angstrom^2'), symmetry=1, barrier=(22.3415,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.972404,'amu*angstrom^2'), symmetry=1, barrier=(22.3575,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.972678,'amu*angstrom^2'), symmetry=1, barrier=(22.3638,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4289.87,'J/mol'), sigma=(6.9198,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=670.07 K, Pc=29.38 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.119904,0.0662626,-2.40814e-05,-4.03739e-08,2.7147e-11,-28885.7,27.6738], Tmin=(100,'K'), Tmax=(917.327,'K')), NASAPolynomial(coeffs=[27.1486,-0.00121599,3.87825e-06,-8.23872e-10,5.20689e-14,-35964.3,-111.945], Tmin=(917.327,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-241.479,'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-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(O)C([O])=CO(6288)',
    structure = SMILES('[CH2]C(O)C([O])=CO'),
    E0 = (-263.286,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3010,987.5,1337.5,450,1655,3580,3650,1210,1345,900,1100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,239.754,240.134],'cm^-1')),
        HinderedRotor(inertia=(0.381486,'amu*angstrom^2'), symmetry=1, barrier=(15.6154,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.382602,'amu*angstrom^2'), symmetry=1, barrier=(15.6182,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.385068,'amu*angstrom^2'), symmetry=1, barrier=(15.6149,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.381654,'amu*angstrom^2'), symmetry=1, barrier=(15.6148,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.07369,0.084602,-9.50131e-05,4.86089e-08,-9.00364e-12,-31460.1,33.6168], Tmin=(100,'K'), Tmax=(1585.07,'K')), NASAPolynomial(coeffs=[24.47,0.000126601,3.86922e-06,-9.46471e-10,6.87654e-14,-37043.4,-93.4515], Tmin=(1585.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-263.286,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(CJCO) + radical(C=C(C)OJ)"""),
)

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 = '[O]C([CH]O)C=O(3643)',
    structure = SMILES('[O]C([CH]O)C=O'),
    E0 = (-109.001,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2782.5,750,1395,475,1775,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,180,4000],'cm^-1')),
        HinderedRotor(inertia=(0.130976,'amu*angstrom^2'), symmetry=1, barrier=(3.01139,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0583656,'amu*angstrom^2'), symmetry=1, barrier=(12.0817,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0919641,'amu*angstrom^2'), symmetry=1, barrier=(19.9596,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76206,0.0505058,-5.90343e-05,3.6861e-08,-9.2422e-12,-13030.3,25.2761], Tmin=(100,'K'), Tmax=(969.377,'K')), NASAPolynomial(coeffs=[9.83735,0.0171844,-7.47374e-06,1.40174e-09,-9.74014e-14,-14595.9,-13.4314], Tmin=(969.377,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-109.001,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCsJOH) + radical(C=OCOJ)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C(O)[CH]C=O(5749)',
    structure = SMILES('[CH2]C(O)C=C[O]'),
    E0 = (-45.0694,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,342.207,343.883],'cm^-1')),
        HinderedRotor(inertia=(0.202523,'amu*angstrom^2'), symmetry=1, barrier=(17.2094,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.203817,'amu*angstrom^2'), symmetry=1, barrier=(17.2066,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.206057,'amu*angstrom^2'), symmetry=1, barrier=(17.2149,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18004,0.0487819,-1.27556e-05,-2.98389e-08,1.8178e-11,-5306.9,25.3697], Tmin=(100,'K'), Tmax=(936.532,'K')), NASAPolynomial(coeffs=[18.491,0.00827652,-1.42509e-06,2.11294e-10,-1.83928e-14,-10015.5,-64.838], Tmin=(936.532,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-45.0694,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'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(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CJCO) + radical(C=COJ)"""),
)

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 = (-114.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-11.8428,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-42.8166,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-18.0812,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-25.3894,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-114.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-42.8719,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-35.2066,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (85.9707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-11.4537,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (39.7749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (43.3165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (3.80595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-38.8526,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-38.8526,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-8.49181,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-38.1087,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (124.638,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (151.653,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-76.2649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-50.7331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-50.7331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (170.56,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (44.4936,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-105.849,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (187.292,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (72.3211,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (-114.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (272.562,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (197.935,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['CH2CHOH(42)', 'OCHCHO(48)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['[CH2]C(O)C1OC1[O](6277)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(102.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra_H;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['[O]C1CC(O)C1[O](6278)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.46159e+06,'s^-1'), n=1.55572, Ea=(71.3166,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_cs2H] for rate rule [R5_SS_CO;carbonylbond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic
Ea raised from 69.0 to 71.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C=C(O)C([O])C=O(6279)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;HJ] for rate rule [Cds-OsCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', '[CH2]C(O)C(=O)C=O(6280)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(25.1243,'m^3/(mol*s)'), n=1.86, Ea=(32.426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-DeNd_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH2CHOH(42)', '[O]C=C[O](2537)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.616939,'m^3/(mol*s)'), n=2.06429, Ea=(43.4382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds_Cds;CJ] + [Cds-OsH_Cds;YJ] for rate rule [Cds-OsH_Cds;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 40.7 to 43.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2][CH]O(284)', 'OCHCHO(48)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(210.531,'m^3/(mol*s)'), n=1.35673, Ea=(38.9443,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;CJ] + [CO-DeH_O;YJ] for rate rule [CO-DeH_O;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['HCO(16)', '[CH2]C(O)C=O(740)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-CsH_O;CO_pri_rad]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['OH(5)', 'C=CC([O])C=O(2572)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(0.00674586,'m^3/(mol*s)'), n=2.3625, Ea=(84.2031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;OJ] for rate rule [Cds-CsH_Cds-HH;OJ_pri]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['C[C](O)C([O])C=O(4637)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(5.265e-07,'s^-1'), n=5.639, Ea=(102.68,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;Cs_H_out_NonDe] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['[CH2]C(O)[C](O)C=O(6281)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.70223e+09,'s^-1'), n=1.15155, Ea=(153.908,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_OneDe] for rate rule [R2H_S;O_rad_out;Cs_H_out_CO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CC([O])C([O])C=O(1189)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['CC(O)[C]([O])C=O(4639)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(83345.1,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['[CH2][C](O)C(O)C=O(6282)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(111914,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['[CH2]C(O)C(O)[C]=O(6283)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(111914,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;O_rad_out;XH_out] for rate rule [R3H_SS_Cs;O_rad_out;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['[CH2]C([O])C(O)C=O(4642)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(94.0113,'s^-1'), n=2.81534, Ea=(105.641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] for rate rule [R4H_SSS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['CC(O)C([O])[C]=O(4643)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(463.959,'s^-1'), n=2.50105, Ea=(76.0245,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_2H;XH_out] for rate rule [R4H_SSS;C_rad_out_2H;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2][CH]O(284)', '[O]C=C[O](2537)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.49215e+07,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['[CH2]C(O)C1[CH]OO1(6284)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(265.786,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_CO;carbonyl_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonyl_intra_H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['[O]C1[CH]OCC1O(6285)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.64784e+07,'s^-1'), n=0.990488, Ea=(37.8683,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_cs2H] for rate rule [R5_SS_CO;carbonyl_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['C=C(O)C(O)C=O(6286)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['CC(O)C(=O)C=O(4646)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['CO(12)', '[CH2]C(O)C[O](965)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(0.118397,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['[O]C(C=O)C[CH]O(1249)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C(O)C([O])C=O(1251)'],
    products = ['O=CC1OCC1O(1254)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_2H;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2][CH]C(C=O)OO(6287)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(3.01978e+11,'s^-1'), n=0, Ea=(107.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OOH_S;Y_rad_out]
Euclidian distance = 0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]C(O)O[CH]C=O(1252)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS27',
    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;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]C(O)C([O])=CO(6288)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(149.153,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H]
Euclidian distance = 0
family: ketoenol
Ea raised from 147.5 to 149.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction29',
    reactants = ['CH2(19)', '[O]C([CH]O)C=O(3643)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    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/H/CsO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction30',
    reactants = ['O(4)', '[CH2]C(O)[CH]C=O(5749)'],
    products = ['[CH2]C(O)C([O])C=O(1251)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '836',
    isomers = [
        '[CH2]C(O)C([O])C=O(1251)',
    ],
    reactants = [
        ('CH2CHOH(42)', 'OCHCHO(48)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '836',
    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,
)

