species(
    label = 'C=C([O])O[CH]CCC=O(20472)',
    structure = SMILES('[CH2]C(=O)O[CH]CCC=O'),
    E0 = (-188.331,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,200,800,914.286,1028.57,1142.86,1257.14,1371.43,1485.71,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.178977,0.09097,-0.000107842,7.59246e-08,-2.26383e-11,-22519.6,34.895], Tmin=(100,'K'), Tmax=(802.759,'K')), NASAPolynomial(coeffs=[9.45934,0.0447299,-2.14442e-05,4.17721e-09,-2.95329e-13,-24009.6,-7.83887], Tmin=(802.759,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-188.331,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CCsJOC(O)) + radical(CJCO)"""),
)

species(
    label = 'CH2CO(28)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'O=CCCC=O(5767)',
    structure = SMILES('O=CCCC=O'),
    E0 = (-309.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.18601,'amu*angstrom^2'), symmetry=1, barrier=(4.27673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186498,'amu*angstrom^2'), symmetry=1, barrier=(4.28796,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186203,'amu*angstrom^2'), symmetry=1, barrier=(4.28117,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3653.08,'J/mol'), sigma=(5.8998,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=570.60 K, Pc=40.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.98042,0.0494518,-6.06096e-05,5.52155e-08,-2.1639e-11,-37204.9,20.2227], Tmin=(100,'K'), Tmax=(774.657,'K')), NASAPolynomial(coeffs=[2.99129,0.0355848,-1.7014e-05,3.28724e-09,-2.30123e-13,-37102,17.2786], Tmin=(774.657,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-309.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH)"""),
)

species(
    label = '[CH2]C1([O])OC1CCC=O(21523)',
    structure = SMILES('[CH2]C1([O])OC1CCC=O'),
    E0 = (-34.008,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.40899,0.0927709,-9.90061e-05,5.79312e-08,-1.35032e-11,-3927.86,31.6744], Tmin=(100,'K'), Tmax=(1049.71,'K')), NASAPolynomial(coeffs=[15.86,0.0307787,-1.04239e-05,1.67463e-09,-1.05447e-13,-7343.49,-47.6036], Tmin=(1049.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-34.008,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Ethylene_oxide) + radical(CC(C)(O)OJ) + radical(CJC(O)2C)"""),
)

species(
    label = '[CH2]C(=O)OC1CCC1[O](21572)',
    structure = SMILES('[CH2]C(=O)OC1CCC1[O]'),
    E0 = (-96.0344,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.655061,0.0572738,3.47775e-06,-4.37043e-08,1.98303e-11,-11415.6,32.3579], Tmin=(100,'K'), Tmax=(1020.63,'K')), NASAPolynomial(coeffs=[16.6956,0.0313988,-1.28584e-05,2.4769e-09,-1.79919e-13,-16616.5,-54.7941], Tmin=(1020.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-96.0344,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + ring(Cyclobutane) + radical(CJCO) + radical(CC(C)OJ)"""),
)

species(
    label = '[O]C1CC[CH]OC(=O)C1(21479)',
    structure = SMILES('[O]C1CC[CH]OC(=O)C1'),
    E0 = (-183.236,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.786148,0.0551693,1.53357e-05,-6.2879e-08,3.00204e-11,-21908.1,25.5983], Tmin=(100,'K'), Tmax=(922.859,'K')), NASAPolynomial(coeffs=[15.8018,0.0300259,-8.71381e-06,1.38987e-09,-9.376e-14,-26380.4,-54.8525], Tmin=(922.859,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-183.236,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) + ring(oxepane) + radical(CCsJOC(O)) + 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 = '[CH2]C(=O)OC=CCC=O(21573)',
    structure = SMILES('[CH2]C(=O)OC=CCC=O'),
    E0 = (-273.768,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,2782.5,750,1395,475,1775,1000,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.139643,0.0771381,-6.01545e-05,2.19337e-08,-3.12237e-12,-32765.9,33.9718], Tmin=(100,'K'), Tmax=(1678.46,'K')), NASAPolynomial(coeffs=[23.6513,0.0204415,-9.48645e-06,1.80903e-09,-1.24894e-13,-40752.4,-93.1265], Tmin=(1678.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-273.768,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(CJCO)"""),
)

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

species(
    label = 'CH2CHO(40)',
    structure = SMILES('[CH2]C=O'),
    E0 = (1.22925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,526.75,532.597,975.94,1639.13,1641.45],'cm^-1')),
        HinderedRotor(inertia=(0.00114821,'amu*angstrom^2'), symmetry=1, barrier=(2.1986,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0446,'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=[2.66874,0.0096233,1.60617e-05,-2.87682e-08,1.2503e-11,219.438,12.5694], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.91637,0.0088465,-3.14955e-06,5.05413e-10,-3.01305e-14,-1047.8,-6.1065], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(1.22925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CH2CHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(=O)OC=C(3252)',
    structure = SMILES('[CH2]C(=O)OC=C'),
    E0 = (-138.48,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.5125,0.0460704,-2.52535e-05,-4.14905e-09,5.79095e-12,-16558.1,21.6935], Tmin=(100,'K'), Tmax=(1001.95,'K')), NASAPolynomial(coeffs=[14.0383,0.0144655,-5.48622e-06,1.02798e-09,-7.42747e-14,-19991.8,-43.37], Tmin=(1001.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-138.48,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'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)"""),
)

species(
    label = '[CH2]C(=O)OC[CH]CC=O(21574)',
    structure = SMILES('[CH2]C(=O)OC[CH]CC=O'),
    E0 = (-182.356,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,200,800,914.286,1028.57,1142.86,1257.14,1371.43,1485.71,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.91674,0.0742807,-6.50181e-05,3.41104e-08,-8.08227e-12,-21826.8,35.2706], Tmin=(100,'K'), Tmax=(957.093,'K')), NASAPolynomial(coeffs=[7.43873,0.0470228,-2.22975e-05,4.3528e-09,-3.09231e-13,-23075.2,4.09191], Tmin=(957.093,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-182.356,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CCJCO) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)OCC[CH]C=O(21575)',
    structure = SMILES('[CH2]C(=O)OCCC=C[O]'),
    E0 = (-239.007,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0678936,0.0777707,-5.33103e-05,1.14034e-08,1.5759e-12,-28589.4,36.0013], Tmin=(100,'K'), Tmax=(1074.58,'K')), NASAPolynomial(coeffs=[18.3435,0.028511,-1.14542e-05,2.12787e-09,-1.49497e-13,-33659.1,-59.3253], Tmin=(1074.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-239.007,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + radical(CJCO) + radical(C=COJ)"""),
)

species(
    label = '[CH2]C(=O)OCCC[C]=O(21576)',
    structure = SMILES('[CH2]C(=O)OCCC[C]=O'),
    E0 = (-222.298,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.418041,0.0852546,-9.8832e-05,7.17408e-08,-2.25005e-11,-26613.2,35.3779], Tmin=(100,'K'), Tmax=(760.191,'K')), NASAPolynomial(coeffs=[7.8342,0.0462336,-2.18393e-05,4.2231e-09,-2.97192e-13,-27740.7,1.63235], Tmin=(760.191,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-222.298,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CJCO)"""),
)

species(
    label = 'CC(=O)O[CH][CH]CC=O(21577)',
    structure = SMILES('CC(=O)O[CH][CH]CC=O'),
    E0 = (-200.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.682197,0.0787647,-7.33105e-05,3.93276e-08,-9.17065e-12,-23942,34.2558], Tmin=(100,'K'), Tmax=(992.858,'K')), NASAPolynomial(coeffs=[9.31423,0.043988,-2.07701e-05,4.04854e-09,-2.87409e-13,-25656,-7.32684], Tmin=(992.858,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-200.018,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CCJCO) + radical(CCsJOC(O))"""),
)

species(
    label = 'CC(=O)O[CH]C[CH]C=O(21578)',
    structure = SMILES('CC(=O)O[CH]CC=C[O]'),
    E0 = (-256.668,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.270001,0.0818477,-6.00927e-05,1.46028e-08,1.34815e-12,-30705.9,34.8721], Tmin=(100,'K'), Tmax=(1050,'K')), NASAPolynomial(coeffs=[19.8263,0.0261468,-1.03152e-05,1.91571e-09,-1.3534e-13,-36075.9,-68.5364], Tmin=(1050,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-256.668,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=COJ)"""),
)

species(
    label = 'CC(=O)O[CH]CC[C]=O(21579)',
    structure = SMILES('CC(=O)O[CH]CC[C]=O'),
    E0 = (-239.959,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.249268,0.0888674,-0.000103607,7.16564e-08,-2.0956e-11,-28731.1,34.1334], Tmin=(100,'K'), Tmax=(818.43,'K')), NASAPolynomial(coeffs=[9.52662,0.0435257,-2.0507e-05,3.96607e-09,-2.79361e-13,-30249.7,-8.76566], Tmin=(818.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-239.959,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CCsJOC(O))"""),
)

species(
    label = '[O][CH]CCC=O(5764)',
    structure = SMILES('[O][CH]CCC=O'),
    E0 = (19.0721,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,180,180,2092.49],'cm^-1')),
        HinderedRotor(inertia=(0.166661,'amu*angstrom^2'), symmetry=1, barrier=(3.83187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164989,'amu*angstrom^2'), symmetry=1, barrier=(3.79342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.166144,'amu*angstrom^2'), symmetry=1, barrier=(3.81999,'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=[1.56305,0.0641173,-0.000107371,1.07453e-07,-4.10375e-11,2371.43,23.494], Tmin=(100,'K'), Tmax=(845.992,'K')), NASAPolynomial(coeffs=[1.74033,0.0387928,-1.90537e-05,3.64333e-09,-2.50242e-13,3217.68,27.8472], Tmin=(845.992,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.0721,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = 'O=CCC[CH]O[C]1CO1(21580)',
    structure = SMILES('O=CCC[CH]O[C]1CO1'),
    E0 = (-28.6978,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.404568,0.0979055,-0.000121298,8.39498e-08,-2.31376e-11,-3294,34.3427], Tmin=(100,'K'), Tmax=(934.761,'K')), NASAPolynomial(coeffs=[13.8232,0.0334484,-1.21295e-05,2.00098e-09,-1.2661e-13,-5797.77,-32.5031], Tmin=(934.761,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-28.6978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + ring(Ethylene_oxide) + radical(Cs_P) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2][C]1OC(CCC=O)O1(21581)',
    structure = SMILES('[CH2][C]1OC(CCC=O)O1'),
    E0 = (-38.5962,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.484821,0.0738164,-5.29538e-05,1.83301e-08,-2.56245e-12,-4513.33,33.3122], Tmin=(100,'K'), Tmax=(1637,'K')), NASAPolynomial(coeffs=[17.4824,0.0322839,-1.4898e-05,2.83224e-09,-1.95702e-13,-10078.5,-57.069], Tmin=(1637,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-38.5962,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Cyclobutane) + radical(CJCO) + radical(Cs_P)"""),
)

species(
    label = '[CH2]C(=O)OC1CC[CH]O1(21582)',
    structure = SMILES('[CH2]C(=O)OC1CC[CH]O1'),
    E0 = (-213.664,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.732844,0.0563932,9.69639e-06,-5.82632e-08,2.87739e-11,-25566,29.1951], Tmin=(100,'K'), Tmax=(922.046,'K')), NASAPolynomial(coeffs=[16.6945,0.0270786,-7.57286e-06,1.19002e-09,-8.04544e-14,-30206.8,-55.7196], Tmin=(922.046,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-213.664,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + ring(Tetrahydrofuran) + radical(CCsJOCs) + radical(CJCO)"""),
)

species(
    label = 'O=C1CO[CH]CC[CH]O1(21517)',
    structure = SMILES('O=C1CO[CH]CC[CH]O1'),
    E0 = (-155.364,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.770303,0.0524156,2.14733e-05,-6.36443e-08,2.7078e-11,-18553.3,26.2801], Tmin=(100,'K'), Tmax=(1005.03,'K')), NASAPolynomial(coeffs=[17.1152,0.0312964,-1.25767e-05,2.43713e-09,-1.7904e-13,-24057.5,-63.6952], Tmin=(1005.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-155.364,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + ring(Cyclooctane) + radical(CCsJOCs) + radical(CCsJOC(O))"""),
)

species(
    label = 'CC(=O)OC=CCC=O(21583)',
    structure = SMILES('CC(=O)OC=CCC=O'),
    E0 = (-485.357,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.213807,0.0699336,-3.4884e-05,-2.46638e-09,4.55921e-12,-58227.6,31.3508], Tmin=(100,'K'), Tmax=(1169.98,'K')), NASAPolynomial(coeffs=[18.4652,0.0307664,-1.44538e-05,2.86411e-09,-2.06326e-13,-64088.4,-66.3622], Tmin=(1169.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-485.357,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-OdCsH)"""),
)

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 = 'C=C([O])O[CH]CC(10710)',
    structure = SMILES('[CH2]C(=O)O[CH]CC'),
    E0 = (-81.7513,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3498.64,'J/mol'), sigma=(6.0133,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=546.48 K, Pc=36.51 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.01777,0.0656487,-5.48488e-05,2.4521e-08,-4.57439e-12,-9725.23,27.5871], Tmin=(100,'K'), Tmax=(1246.47,'K')), NASAPolynomial(coeffs=[11.6183,0.0316309,-1.39117e-05,2.62598e-09,-1.82962e-13,-12367.9,-25.8896], Tmin=(1246.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-81.7513,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2]C(=O)OC([CH2])CC=O(21584)',
    structure = SMILES('[CH2]C(=O)OC([CH2])CC=O'),
    E0 = (-184.391,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.380936,0.0890437,-9.69747e-05,4.95738e-08,-2.61259e-12,-22055.7,34.1518], Tmin=(100,'K'), Tmax=(586.456,'K')), NASAPolynomial(coeffs=[8.69707,0.0460365,-2.20506e-05,4.27677e-09,-3.01011e-13,-23267,-3.54143], Tmin=(586.456,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.391,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'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(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CJC(C)OC) + radical(CJCO)"""),
)

species(
    label = 'O=CCCC1CC(=O)O1(21332)',
    structure = SMILES('O=CCCC1CC(=O)O1'),
    E0 = (-463.248,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.976677,0.0553251,-4.58335e-06,-2.94924e-08,1.45226e-11,-55597.1,30.0834], Tmin=(100,'K'), Tmax=(986.326,'K')), NASAPolynomial(coeffs=[12.1593,0.0353982,-1.29431e-05,2.29165e-09,-1.57588e-13,-59039.7,-29.9816], Tmin=(986.326,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-463.248,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + ring(Beta-Propiolactone)"""),
)

species(
    label = '[CH2]C(=O)O[CH]COC=C(21585)',
    structure = SMILES('[CH2]C(=O)O[CH]COC=C'),
    E0 = (-146.734,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,300,800,800,800,800,800,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.881117,0.095448,-8.64125e-05,3.21838e-08,-2.4651e-12,-17461.9,35.7265], Tmin=(100,'K'), Tmax=(1009.64,'K')), NASAPolynomial(coeffs=[23.4471,0.0207234,-7.57377e-06,1.37351e-09,-9.70902e-14,-23478.3,-87.3433], Tmin=(1009.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-146.734,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CJCO) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2]C(=O)O[CH]CC=CO(21586)',
    structure = SMILES('[CH2]C(=O)O[CH]CC=CO'),
    E0 = (-186.542,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,914.286,1028.57,1142.86,1257.14,1371.43,1485.71,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.29042,0.0992917,-0.000101286,5.03705e-08,-9.5863e-12,-22230.8,38.4576], Tmin=(100,'K'), Tmax=(1369.95,'K')), NASAPolynomial(coeffs=[25.5878,0.0158984,-4.59532e-06,6.99179e-10,-4.40401e-14,-29134.1,-97.9918], Tmin=(1369.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-186.542,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + radical(CJCO) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2]C([O])=O(1440)',
    structure = SMILES('[CH2]C([O])=O'),
    E0 = (-8.20105,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,841.694,844.034,844.61,844.694,845.141],'cm^-1')),
        HinderedRotor(inertia=(0.00480388,'amu*angstrom^2'), symmetry=1, barrier=(2.45209,'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=[3.60873,0.0103835,4.164e-06,-6.72683e-09,1.73621e-12,-973.928,12.8424], Tmin=(100,'K'), Tmax=(1564.29,'K')), NASAPolynomial(coeffs=[5.70762,0.0133434,-6.65897e-06,1.2886e-09,-8.86347e-14,-2649.38,-1.47903], Tmin=(1564.29,'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(CJCO) + radical(CCOJ)"""),
)

species(
    label = '[CH]CCC=O(18484)',
    structure = SMILES('[CH]CCC=O'),
    E0 = (221.112,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,338.309,338.317,1520,1520.03],'cm^-1')),
        HinderedRotor(inertia=(0.00147232,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.09193,'amu*angstrom^2'), symmetry=1, barrier=(7.47087,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0919401,'amu*angstrom^2'), symmetry=1, barrier=(7.47082,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.39867,0.0383489,-2.66828e-05,1.05264e-08,-1.89984e-12,26648.5,18.3896], Tmin=(100,'K'), Tmax=(1182.31,'K')), NASAPolynomial(coeffs=[5.79639,0.0268536,-1.20987e-05,2.30283e-09,-1.60963e-13,25845.1,1.42861], Tmin=(1182.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(221.112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCJ2_triplet)"""),
)

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]O[CH]CCC=O(21587)',
    structure = SMILES('O=[C]O[CH]CCC=O'),
    E0 = (-145.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1855,455,950,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.523115,0.080269,-9.82527e-05,6.46939e-08,-1.72038e-11,-17391.8,29.7244], Tmin=(100,'K'), Tmax=(912.986,'K')), NASAPolynomial(coeffs=[12.3526,0.02844,-1.30978e-05,2.51199e-09,-1.76347e-13,-19551.8,-26.269], Tmin=(912.986,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-145.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CCsJOC(O)H) + radical((O)CJOCC)"""),
)

species(
    label = 'C=C1O[CH]CCC([O])O1(21566)',
    structure = SMILES('C=C1O[CH]CCC([O])O1'),
    E0 = (-61.9405,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.249562,0.0394486,0.000148298,-2.71887e-07,1.22325e-10,-7245.98,28.556], Tmin=(100,'K'), Tmax=(905.072,'K')), NASAPolynomial(coeffs=[47.0538,-0.0268648,2.1625e-05,-4.32168e-09,2.83612e-13,-21655.1,-227.236], Tmin=(905.072,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-61.9405,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(CCOJ) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH]=C(O)O[CH]CCC=O(21588)',
    structure = SMILES('[CH]=C(O)O[CH]CCC=O'),
    E0 = (-31.98,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,3615,1277.5,1000,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.2548,0.116445,-0.000151899,9.89577e-08,-2.50945e-11,-3657.73,33.7371], Tmin=(100,'K'), Tmax=(971.82,'K')), NASAPolynomial(coeffs=[21.0069,0.0248122,-1.04597e-05,1.92708e-09,-1.32545e-13,-7984.45,-73.0256], Tmin=(971.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-31.98,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCsJOC(O)) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C([O])OCCCC=O(21589)',
    structure = SMILES('[CH]C(=O)OCCCC=O'),
    E0 = (-145.632,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.778231,0.0777919,-7.45378e-05,4.5139e-08,-1.24414e-11,-17405.5,32.954], Tmin=(100,'K'), Tmax=(835.525,'K')), NASAPolynomial(coeffs=[6.67881,0.0495426,-2.38211e-05,4.67088e-09,-3.32449e-13,-18391.5,5.54756], Tmin=(835.525,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-145.632,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CCJ2_triplet)"""),
)

species(
    label = 'C=C(O)O[CH][CH]CC=O(21590)',
    structure = SMILES('[CH2][C](O)OC=CCC=O'),
    E0 = (-104.191,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,360,370,350,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.682599,0.0876474,-6.52801e-05,1.25953e-08,3.16913e-12,-12349.4,36.9748], Tmin=(100,'K'), Tmax=(1056.92,'K')), NASAPolynomial(coeffs=[24.443,0.0202281,-8.8683e-06,1.78369e-09,-1.3279e-13,-19206.1,-92.9442], Tmin=(1056.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-104.191,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(CJCO) + radical(Cs_P)"""),
)

species(
    label = 'C=C(O)O[CH]C[CH]C=O(21591)',
    structure = SMILES('C=C(O)O[CH]CC=C[O]'),
    E0 = (-135.825,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.37654,0.115753,-0.000129903,6.77199e-08,-1.31037e-11,-16085.3,37.0689], Tmin=(100,'K'), Tmax=(1437.37,'K')), NASAPolynomial(coeffs=[31.7094,0.0056031,1.00752e-06,-4.00072e-10,3.18846e-14,-24304.3,-134.247], Tmin=(1437.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-135.825,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCsJOC(O)) + radical(C=COJ)"""),
)

species(
    label = 'C=C(O)O[CH]CC[C]=O(21592)',
    structure = SMILES('C=C(O)O[CH]CC[C]=O'),
    E0 = (-119.116,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,1855,455,950,3615,1277.5,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.31833,0.116684,-0.000153233,9.98759e-08,-2.52116e-11,-14134.4,34.378], Tmin=(100,'K'), Tmax=(978.707,'K')), NASAPolynomial(coeffs=[21.7145,0.0225478,-8.95784e-06,1.59971e-09,-1.08065e-13,-18642.9,-76.2464], Tmin=(978.707,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.116,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCsJOC(O)) + radical(CCCJ=O)"""),
)

species(
    label = '[O][C]1CC(CCC=O)O1(21593)',
    structure = SMILES('[O][C]1CC(CCC=O)O1'),
    E0 = (-32.382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.787817,0.0704134,-5.60229e-05,2.7087e-08,-5.71451e-12,-3778.83,32.1321], Tmin=(100,'K'), Tmax=(1096.78,'K')), NASAPolynomial(coeffs=[8.77988,0.041266,-1.61596e-05,2.8564e-09,-1.91381e-13,-5531.93,-7.16328], Tmin=(1096.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-32.382,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + ring(Oxetane) + radical(Cs_P) + radical(CCOJ)"""),
)

species(
    label = 'C=C1O[CH]CC[CH]OO1(21498)',
    structure = SMILES('C=C1O[CH]CC[CH]OO1'),
    E0 = (220.391,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.296972,0.0661204,-1.6277e-05,-2.49578e-08,1.33597e-11,26653.5,25.7663], Tmin=(100,'K'), Tmax=(1050.26,'K')), NASAPolynomial(coeffs=[17.8135,0.0317816,-1.34712e-05,2.61082e-09,-1.88914e-13,21188.6,-68.1003], Tmin=(1050.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(220.391,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Cyclooctane) + radical(CCsJOOC) + radical(CCsJOC(O))"""),
)

species(
    label = 'C=C(O)OC=CCC=O(21594)',
    structure = SMILES('C=C(O)OC=CCC=O'),
    E0 = (-322.611,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.456431,0.0859537,-7.44051e-05,3.11621e-08,-5.12272e-12,-38630.7,33.1459], Tmin=(100,'K'), Tmax=(1465.56,'K')), NASAPolynomial(coeffs=[22.5611,0.0231314,-1.01065e-05,1.91348e-09,-1.334e-13,-45377.4,-86.6984], Tmin=(1465.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-322.611,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C1OC(CCC=O)O1(21568)',
    structure = SMILES('C=C1OC(CCC=O)O1'),
    E0 = (-326.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.018007,0.0692397,-1.28619e-05,-4.07286e-08,2.21172e-11,-39111.2,27.721], Tmin=(100,'K'), Tmax=(987.118,'K')), NASAPolynomial(coeffs=[22.6062,0.0218717,-8.21465e-06,1.60656e-09,-1.21479e-13,-45736.5,-92.0689], Tmin=(987.118,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-326.533,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + 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=[2.5,9.24385e-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 = 'C=[C]O[CH]CCC=O(21571)',
    structure = SMILES('C=[C]O[CH]CCC=O'),
    E0 = (117.805,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,1685,370,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0383698,0.0884688,-9.71329e-05,5.56405e-08,-1.27147e-11,14314.4,32.3074], Tmin=(100,'K'), Tmax=(1063.04,'K')), NASAPolynomial(coeffs=[16.0003,0.028119,-1.1977e-05,2.23671e-09,-1.55565e-13,10904.5,-46.0502], Tmin=(1063.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.805,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(CCsJOC(O))"""),
)

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 = (-188.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-34.008,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-96.0344,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-118.458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-55.2395,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-113.832,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-101.108,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-73.5722,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-60.7189,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-91.6805,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-141.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-106.122,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-107.347,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (179.257,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-28.223,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-38.5962,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-130.173,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-116.895,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-163.358,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (156.762,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-25.7644,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-180.047,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (167.066,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-42.6752,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (212.911,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (235.945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-61.9405,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (160.149,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (-101.324,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (-77.3084,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (-75.0311,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (-39.8799,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (-32.382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (220.391,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (-163.358,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (-180.047,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (360.809,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['CH2CO(28)', 'O=CCCC=O(5767)'],
    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([O])O[CH]CCC=O(20472)'],
    products = ['[CH2]C1([O])OC1CCC=O(21523)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.44049e+09,'s^-1'), n=0.679905, Ea=(154.323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csHNd] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_csHNd]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic
Ea raised from 154.2 to 154.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['[CH2]C(=O)OC1CCC1[O](21572)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.13771e+06,'s^-1'), n=1.58803, Ea=(92.2965,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_csHNd] for rate rule [R5_SS_CO;carbonylbond_intra_H;radadd_intra_csHNd]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic
Ea raised from 87.4 to 92.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['[O]C1CC[CH]OC(=O)C1(21479)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.19e+11,'s^-1'), n=0.08, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R8;multiplebond_intra;radadd_intra_cs2H] for rate rule [R8;carbonylbond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', '[CH2]C(=O)OC=CCC=O(21573)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.72e+08,'cm^3/(mol*s)'), n=1.477, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2825 used for Cds-CsH_Cds-OsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=[C][O](173)', 'O=CCCC=O(5767)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH2CHO(40)', '[CH2]C(=O)OC=C(3252)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.0114756,'m^3/(mol*s)'), n=2.44484, Ea=(36.1431,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;CsJ-OneDeHH] for rate rule [Cds-HH_Cds-OsH;CsJ-COHH]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C(=O)OC[CH]CC=O(21574)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.4e-20,'s^-1'), n=9.13, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 341 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['[CH2]C(=O)OCC[CH]C=O(21575)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(6.82e+09,'s^-1'), n=0.73, Ea=(127.612,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_1H;Cs_H_out_H/OneDe] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeO;Cs_H_out_H/CO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['[CH2]C(=O)OCCC[C]=O(21576)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(27900,'s^-1'), n=1.97, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeO;XH_out] for rate rule [R4H_SSS;C_rad_out_H/NonDeO;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['CC(=O)O[CH][CH]CC=O(21577)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['CC(=O)O[CH]C[CH]C=O(21578)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(54838.5,'s^-1'), n=1.94766, Ea=(82.2091,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_2H;Cs_H_out_H/OneDe] for rate rule [R6HJ_3;C_rad_out_2H;Cs_H_out_H/CO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['CC(=O)O[CH]CC[C]=O(21579)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(60975.7,'s^-1'), n=1.58648, Ea=(80.9836,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7Hall;C_rad_out_2H;XH_out] for rate rule [R7HJ_3;C_rad_out_2H;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=[C][O](173)', '[O][CH]CCC=O(5764)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['O=CCC[CH]O[C]1CO1(21580)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.95361e+10,'s^-1'), n=0.549916, Ea=(160.108,'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 = 'reaction16',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['[CH2][C]1OC(CCC=O)O1(21581)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(4.7342e+08,'s^-1'), n=0.920995, Ea=(149.735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csHCs] for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_csHCs]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic
Ea raised from 147.3 to 149.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['[CH2]C(=O)OC1CC[CH]O1(21582)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(4.64e+06,'s^-1'), n=1.15, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_csHNd] for rate rule [R5_SS_CO;carbonyl_intra_H;radadd_intra_csHO]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['O=C1CO[CH]CC[CH]O1(21517)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.18057e+11,'s^-1'), n=0.420859, Ea=(71.4354,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6plus;multiplebond_intra;radadd_intra_cs2H] + [R6plus;carbonyl_intra_H;radadd_intra] for rate rule [R8_linear;carbonyl_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.82842712475
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['CC(=O)OC=CCC=O(21583)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CO(12)', 'C=C([O])O[CH]CC(10710)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 4 used for CO;C_pri/NonDeC
Exact match found for rate rule [CO;C_pri/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]C(=O)OC([CH2])CC=O(21584)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['O=CCCC1CC(=O)O1(21332)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C(=O)O[CH]COC=C(21585)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 7 used for R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C
Exact match found for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(=O)O[CH]CC=CO(21586)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C([O])=O(1440)', '[CH]CCC=O(18484)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2711.41,'m^3/(mol*s)'), n=1.40819, 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 -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['CH2(19)', 'O=[C]O[CH]CCC=O(21587)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS26',
    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 [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['C=C1O[CH]CCC([O])O1(21566)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(3.3251e+11,'s^-1'), n=0.157, Ea=(126.39,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7plus;multiplebond_intra;radadd_intra_O] + [R8;multiplebond_intra;radadd_intra] for rate rule [R8;carbonylbond_intra_H;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic
Ea raised from 120.6 to 126.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH]=C(O)O[CH]CCC=O(21588)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['[CH]=C([O])OCCCC=O(21589)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=C(O)O[CH][CH]CC=O(21590)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(0.0378492,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R5HJ_1;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C=C(O)O[CH]C[CH]C=O(21591)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_1H;XH_out] for rate rule [R6HJ_2;C_rad_out_H/OneDe;O_H_out]
Euclidian distance = 1.73205080757
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=C(O)O[CH]CC[C]=O(21592)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(364667,'s^-1'), n=1.22214, Ea=(79.2357,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7Hall;Y_rad_out;XH_out] for rate rule [R7HJ_3;CO_rad_out;O_H_out]
Euclidian distance = 1.73205080757
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['[O][C]1CC(CCC=O)O1(21593)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(5.16207e+08,'s^-1'), n=0.911389, Ea=(155.949,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 152.8 to 155.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['C=C1O[CH]CC[CH]OO1(21498)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(5.649e+12,'s^-1'), n=0.287, Ea=(408.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;carbonyl_intra_H;radadd_intra] for rate rule [R8_linear;carbonyl_intra_H;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic
Ea raised from 405.2 to 408.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction35',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['C=C(O)OC=CCC=O(21594)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=C([O])O[CH]CCC=O(20472)'],
    products = ['C=C1OC(CCC=O)O1(21568)'],
    transitionState = 'TS36',
    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;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Opri_rad]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction37',
    reactants = ['O(4)', 'C=[C]O[CH]CCC=O(21571)'],
    products = ['C=C([O])O[CH]CCC=O(20472)'],
    transitionState = 'TS37',
    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 [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '3736',
    isomers = [
        'C=C([O])O[CH]CCC=O(20472)',
    ],
    reactants = [
        ('CH2CO(28)', 'O=CCCC=O(5767)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3736',
    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,
)

