species(
    label = 'C=[C]OC(=C)[O](652)',
    structure = SMILES('[CH2]C(=O)O[C]=C'),
    E0 = (101.264,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,1685,370,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.98613,0.0446923,-4.10133e-05,1.99091e-08,-3.98136e-12,12251.4,23.1239], Tmin=(100,'K'), Tmax=(1179.8,'K')), NASAPolynomial(coeffs=[9.47101,0.0193154,-8.74906e-06,1.67758e-09,-1.1809e-13,10485.3,-14.2239], Tmin=(1179.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(101.264,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CJCO) + radical(C=CJO)"""),
)

species(
    label = 'CH2CO(27)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C1([O])OC1=C(3512)',
    structure = SMILES('[CH2]C1([O])OC1=C'),
    E0 = (215.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03918,0.0434326,1.55911e-05,-7.98211e-08,4.23624e-11,26055.3,17.1966], Tmin=(100,'K'), Tmax=(896.502,'K')), NASAPolynomial(coeffs=[26.8341,-0.0124628,1.00683e-05,-2.06114e-09,1.39148e-13,19051.4,-117.698], Tmin=(896.502,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(215.579,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(C=CC(O)2CJ) + radical(C=CC(C)(O)OJ)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'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#COC([CH2])=O(3513)',
    structure = SMILES('C#COC([CH2])=O'),
    E0 = (90.4817,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3000,3100,440,815,1455,1000,750,770,3400,2100,180,180,180,756.27,756.387,756.586],'cm^-1')),
        HinderedRotor(inertia=(0.0964472,'amu*angstrom^2'), symmetry=1, barrier=(39.153,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0964827,'amu*angstrom^2'), symmetry=1, barrier=(39.1529,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0964173,'amu*angstrom^2'), symmetry=1, barrier=(39.1539,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.0654,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.78591,0.0433021,-3.72489e-05,1.55609e-08,-2.566e-12,10966.6,19.6326], Tmin=(100,'K'), Tmax=(1454.22,'K')), NASAPolynomial(coeffs=[12.9294,0.0126506,-5.63241e-06,1.06676e-09,-7.42586e-14,7725.54,-38.3014], Tmin=(1454.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(90.4817,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Ct-CtOs) + group(Ct-CtH) + radical(CJCO)"""),
)

species(
    label = '[CH2][C]=O(266)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97566e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02476e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = '[CH]=COC([CH2])=O(3514)',
    structure = SMILES('[CH]=COC([CH2])=O'),
    E0 = (108.616,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,180,180,180,811.694,1063.93,1064.47],'cm^-1')),
        HinderedRotor(inertia=(0.0245092,'amu*angstrom^2'), symmetry=1, barrier=(19.6669,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.01018,'amu*angstrom^2'), symmetry=1, barrier=(23.2261,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.855001,'amu*angstrom^2'), symmetry=1, barrier=(19.6581,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.42904,0.0497065,-4.23005e-05,1.37235e-08,-3.25317e-13,13162.1,22.3962], Tmin=(100,'K'), Tmax=(1022.1,'K')), NASAPolynomial(coeffs=[14.337,0.0115347,-4.39632e-06,8.16118e-10,-5.83269e-14,9878.66,-43.3136], Tmin=(1022.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(108.616,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CJCO) + radical(Cds_P)"""),
)

species(
    label = '[CH]=[C]OC(C)=O(3515)',
    structure = SMILES('[CH]=[C]OC(C)=O'),
    E0 = (136.771,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3120,650,792.5,1650,318.741,319.924,320.168,320.457,320.491,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0500607,'amu*angstrom^2'), symmetry=1, barrier=(23.329,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.607464,'amu*angstrom^2'), symmetry=1, barrier=(44.0991,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00788585,'amu*angstrom^2'), symmetry=1, barrier=(23.3229,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.08559,0.0427868,-3.71032e-05,1.70617e-08,-3.26701e-12,16518.1,21.8424], Tmin=(100,'K'), Tmax=(1217.09,'K')), NASAPolynomial(coeffs=[8.98242,0.0201199,-9.16713e-06,1.75939e-09,-1.23759e-13,14839.3,-12.7857], Tmin=(1217.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(136.771,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = 'C=[C]O[C]1CO1(3516)',
    structure = SMILES('C=[C]O[C]1CO1'),
    E0 = (248.816,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.345328,0.0546989,-5.46255e-05,2.68705e-08,-4.75236e-12,30079.6,26.5298], Tmin=(100,'K'), Tmax=(1743.46,'K')), NASAPolynomial(coeffs=[12.8139,0.00780694,1.4505e-06,-5.87568e-10,4.75465e-14,28511,-32.5848], Tmin=(1743.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(248.816,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Ethylene_oxide) + radical(C=CJO) + radical(Cs_P)"""),
)

species(
    label = '[CH2][C]1OC(=C)O1(3517)',
    structure = SMILES('[CH2][C]1OC(=C)O1'),
    E0 = (220.662,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.58446,0.0320351,3.54963e-05,-8.52008e-08,3.90852e-11,26645.9,17.4626], Tmin=(100,'K'), Tmax=(935.467,'K')), NASAPolynomial(coeffs=[22.0028,-0.00147043,2.95134e-06,-5.26316e-10,2.56417e-14,20471.7,-92.2644], Tmin=(935.467,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(220.662,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Cyclobutane) + radical(Cs_P) + radical(CJCO)"""),
)

species(
    label = 'C=C1CC(=O)O1(3506)',
    structure = SMILES('C=C1CC(=O)O1'),
    E0 = (-244.791,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.33364,0.0191566,5.26157e-05,-8.86116e-08,3.71034e-11,-29365.5,17.2541], Tmin=(100,'K'), Tmax=(938.426,'K')), NASAPolynomial(coeffs=[15.2929,0.00840981,-1.32298e-06,2.28893e-10,-2.31986e-14,-33756.8,-54.8816], Tmin=(938.426,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-244.791,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsOs) + group(Cds-CdsHH) + ring(4-Methylene-2-oxetanone)"""),
)

species(
    label = 'H2CC(T)(265)',
    structure = SMILES('[C]=C'),
    E0 = (600.324,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9483,-0.00181644,2.07122e-05,-2.36686e-08,8.4544e-12,72206.8,5.31552], Tmin=(100,'K'), Tmax=(953.673,'K')), NASAPolynomial(coeffs=[4.20276,0.00473416,-1.573e-06,2.85895e-10,-2.08634e-14,71811.9,2.28369], Tmin=(953.673,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(600.324,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""H2CC(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C([O])=O(1740)',
    structure = SMILES('[CH2]C([O])=O'),
    E0 = (-8.20105,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,844.654,844.726,844.781,844.782,844.822],'cm^-1')),
        HinderedRotor(inertia=(0.00484738,'amu*angstrom^2'), symmetry=1, barrier=(2.45431,'kJ/mol'), semiclassical=False),
    ],
    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=[3.60873,0.0103835,4.16405e-06,-6.72688e-09,1.73623e-12,-973.928,12.8424], Tmin=(100,'K'), Tmax=(1564.28,'K')), NASAPolynomial(coeffs=[5.70755,0.0133435,-6.65902e-06,1.28861e-09,-8.86355e-14,-2649.35,-1.47865], Tmin=(1564.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.20105,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(CJCO)"""),
)

species(
    label = 'CH2(T)(17)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'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=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C=[C]O[C]=O(3518)',
    structure = SMILES('C=[C]O[C]=O'),
    E0 = (141.993,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1855,455,950,1685,370,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.24871,'amu*angstrom^2'), symmetry=1, barrier=(28.7104,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.2475,'amu*angstrom^2'), symmetry=1, barrier=(28.6825,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0468,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.4468,0.0347823,-3.82776e-05,2.17537e-08,-4.96395e-12,17133.3,16.4613], Tmin=(100,'K'), Tmax=(1058.71,'K')), NASAPolynomial(coeffs=[8.58941,0.011574,-5.39508e-06,1.04733e-09,-7.43258e-14,15832.7,-13.5236], Tmin=(1058.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(141.993,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical((O)CJOC) + radical(C=CJO)"""),
)

species(
    label = '[CH]=C(O)O[C]=C(3519)',
    structure = SMILES('[CH]=C(O)O[C]=C'),
    E0 = (299.517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2950,3100,1380,975,1025,1650,3615,1277.5,1000,3120,650,792.5,1650,350,440,435,1725,265.364,265.479],'cm^-1')),
        HinderedRotor(inertia=(0.27615,'amu*angstrom^2'), symmetry=1, barrier=(13.8637,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.281747,'amu*angstrom^2'), symmetry=1, barrier=(13.8539,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.280542,'amu*angstrom^2'), symmetry=1, barrier=(13.8639,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.343,0.0596436,-7.95332e-05,5.45447e-08,-1.46568e-11,36118.2,23.8989], Tmin=(100,'K'), Tmax=(916.424,'K')), NASAPolynomial(coeffs=[11.6281,0.0147502,-6.05007e-06,1.08698e-09,-7.31718e-14,34233.2,-24.8229], Tmin=(916.424,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(299.517,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C([O])OC=C(3520)',
    structure = SMILES('[CH]C(=O)OC=C'),
    E0 = (98.1462,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,200,800,900,1000,1100,1200,1300,1400,1500,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62035,0.0438415,-2.46824e-05,-4.07239e-09,5.7598e-12,11897.5,20.9836], Tmin=(100,'K'), Tmax=(998.844,'K')), NASAPolynomial(coeffs=[14.07,0.012254,-4.68125e-06,8.89154e-10,-6.50946e-14,8499.08,-43.6263], Tmin=(998.844,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(98.1462,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCJ2_triplet)"""),
)

species(
    label = '[CH]=[C]OC(=C)O(3521)',
    structure = SMILES('C#CO[C]([CH2])O'),
    E0 = (240.424,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2175,525,750,770,3400,2100,3615,1277.5,1000,360,370,350,294.179,294.325],'cm^-1')),
        HinderedRotor(inertia=(0.358995,'amu*angstrom^2'), symmetry=1, barrier=(21.6468,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.360289,'amu*angstrom^2'), symmetry=1, barrier=(21.6583,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.354852,'amu*angstrom^2'), symmetry=1, barrier=(21.642,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.364254,'amu*angstrom^2'), symmetry=1, barrier=(21.6617,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.524716,0.0668899,-8.01966e-05,4.4373e-08,-9.2042e-12,29049.6,23.7883], Tmin=(100,'K'), Tmax=(1274.17,'K')), NASAPolynomial(coeffs=[19.6121,0.00289852,-7.16328e-08,-5.68323e-11,5.13463e-15,24515.9,-71.6254], Tmin=(1274.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.424,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(Cs_P) + radical(CJCO)"""),
)

species(
    label = '[CH2][C]1CC(=O)O1(3509)',
    structure = SMILES('[CH2][C]1CC(=O)O1'),
    E0 = (77.8377,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.27133,0.0330652,-8.70796e-06,-1.42771e-08,9.21239e-12,9428.62,20.8611], Tmin=(100,'K'), Tmax=(889.245,'K')), NASAPolynomial(coeffs=[9.08634,0.0165842,-4.81685e-06,7.30641e-10,-4.62039e-14,7656.16,-14.3685], Tmin=(889.245,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(77.8377,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(Beta-Propiolactone) + radical(CJC(C)OC) + radical(C2CsJOC(O))"""),
)

species(
    label = 'C=C1OC(=C)O1(3522)',
    structure = SMILES('C=C1OC(=C)O1'),
    E0 = (67.6349,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.49526,0.0293395,-8.802e-06,-3.14291e-09,1.58578e-12,8191.73,14.7502], Tmin=(100,'K'), Tmax=(1394.78,'K')), NASAPolynomial(coeffs=[8.52322,0.0210095,-9.47654e-06,1.78381e-09,-1.2257e-13,5638.93,-19.4602], Tmin=(1394.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(67.6349,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,29226.7,5.11107], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,29226.7,5.11085], Tmin=(4383.16,'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 = 'C=[C]O[C]=C(3523)',
    structure = SMILES('C=[C]O[C]=C'),
    E0 = (449.302,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1670,1700,300,440,235.981,239.135,813.764],'cm^-1')),
        HinderedRotor(inertia=(0.0031417,'amu*angstrom^2'), symmetry=1, barrier=(0.119809,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.342978,'amu*angstrom^2'), symmetry=1, barrier=(14.0472,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.074,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.57724,0.0314762,-2.41566e-05,1.04729e-08,-1.9541e-12,54089.6,21.7106], Tmin=(100,'K'), Tmax=(1223.64,'K')), NASAPolynomial(coeffs=[6.7479,0.0178426,-7.44378e-06,1.36741e-09,-9.37668e-14,53068.9,0.747858], Tmin=(1223.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(449.302,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C=CJO)"""),
)

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,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], 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 = (101.264,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (215.923,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (317.384,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (129.25,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (214.053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (169.812,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (320.37,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (249.403,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (343.434,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (109.549,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (592.123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (523.073,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (491.646,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (142.455,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (273.464,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (227.5,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (109.549,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (692.307,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=[C]OC(=C)[O](652)'],
    products = ['CH2CO(27)', 'CH2CO(27)'],
    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 = ['C=[C]OC(=C)[O](652)'],
    products = ['[CH2]C1([O])OC1=C(3512)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.241e+10,'s^-1'), n=0.754, Ea=(114.658,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cddouble] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_cddouble]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C#COC([CH2])=O(3513)'],
    products = ['C=[C]OC(=C)[O](652)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH2CO(27)', '[CH2][C]=O(266)'],
    products = ['C=[C]OC(=C)[O](652)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(11.6997,'m^3/(mol*s)'), n=2.021, Ea=(29.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd;CJ]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]=COC([CH2])=O(3514)'],
    products = ['C=[C]OC(=C)[O](652)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH]=[C]OC(C)=O(3515)'],
    products = ['C=[C]OC(=C)[O](652)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R5Hall;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R5HJ_1;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2][C]=O(266)', '[CH2][C]=O(266)'],
    products = ['C=[C]OC(=C)[O](652)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.47003e+07,'m^3/(mol*s)'), n=0.0284742, 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 = 'reaction8',
    reactants = ['C=[C]OC(=C)[O](652)'],
    products = ['C=[C]O[C]1CO1(3516)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.95361e+10,'s^-1'), n=0.549916, Ea=(148.139,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra_cs2H] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=[C]OC(=C)[O](652)'],
    products = ['[CH2][C]1OC(=C)O1(3517)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(242.17,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_CO;carbonyl_intra;radadd_intra] for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=[C]OC(=C)[O](652)'],
    products = ['C=C1CC(=O)O1(3506)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [R4_SSS;Y_rad_out;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['H2CC(T)(265)', '[CH2]C([O])=O(1740)'],
    products = ['C=[C]OC(=C)[O](652)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(109477,'m^3/(mol*s)'), n=0.884925, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -2.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['CH2(T)(17)', 'C=[C]O[C]=O(3518)'],
    products = ['C=[C]OC(=C)[O](652)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=C(O)O[C]=C(3519)'],
    products = ['C=[C]OC(=C)[O](652)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=C([O])OC=C(3520)'],
    products = ['C=[C]OC(=C)[O](652)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=[C]OC(=C)O(3521)'],
    products = ['C=[C]OC(=C)[O](652)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;Cd_rad_out_singleH;XH_out] for rate rule [R5HJ_1;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=[C]OC(=C)[O](652)'],
    products = ['[CH2][C]1CC(=O)O1(3509)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.03419e+08,'s^-1'), n=1.06803, Ea=(126.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=[C]OC(=C)[O](652)'],
    products = ['C=C1OC(=C)O1(3522)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;Y_rad_out;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['O(4)', 'C=[C]O[C]=C(3523)'],
    products = ['C=[C]OC(=C)[O](652)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4171.1,'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 [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '441',
    isomers = [
        'C=[C]OC(=C)[O](652)',
    ],
    reactants = [
        ('CH2CO(27)', 'CH2CO(27)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '441',
    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,
)

