species(
    label = 'CCC(CC(C)=O)O[O](31474)',
    structure = SMILES('CCC(CC(C)=O)O[O]'),
    E0 = (-254.715,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,375,552.5,462.5,1710,492.5,1135,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.119522,0.0976069,-0.000111878,8.15025e-08,-2.57054e-11,-30493.2,34.1539], Tmin=(100,'K'), Tmax=(756.209,'K')), NASAPolynomial(coeffs=[8.17798,0.0537172,-2.48196e-05,4.75359e-09,-3.32664e-13,-31748.2,-3.55814], Tmin=(756.209,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-254.715,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(ROOJ)"""),
)

species(
    label = 'O2(2)',
    structure = SMILES('[O][O]'),
    E0 = (-8.62178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1483.7],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(887.157,'J/mol'), sigma=(3.467,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53764,-0.00122828,5.36759e-06,-4.93128e-09,1.45955e-12,-1037.99,4.6718], Tmin=(100,'K'), Tmax=(1087.71,'K')), NASAPolynomial(coeffs=[3.16427,0.00169454,-8.00335e-07,1.5903e-10,-1.14891e-14,-1048.45,6.08303], Tmin=(1087.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.62178,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CC[CH]CC(C)=O(2056)',
    structure = SMILES('CC[CH]CC(C)=O'),
    E0 = (-105.852,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3025,407.5,1350,352.5,200,800,1600],'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 = (99.1509,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3638.59,'J/mol'), sigma=(6.31136,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=568.34 K, Pc=32.84 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.1706,0.0623114,-3.6678e-05,1.07041e-08,-1.29542e-12,-12630.4,28.1137], Tmin=(100,'K'), Tmax=(1782.23,'K')), NASAPolynomial(coeffs=[12.3522,0.0372159,-1.55568e-05,2.80359e-09,-1.87198e-13,-16616.1,-32.2928], Tmin=(1782.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-105.852,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(CCJCC=O)"""),
)

species(
    label = 'CCC1CC(C)([O])OO1(31515)',
    structure = SMILES('CCC1CC(C)([O])OO1'),
    E0 = (-201.224,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0282908,0.066825,2.10092e-05,-8.67676e-08,4.24683e-11,-24036.4,29.1662], Tmin=(100,'K'), Tmax=(915.102,'K')), NASAPolynomial(coeffs=[22.3363,0.0260914,-5.69386e-06,7.82123e-10,-5.31566e-14,-30517.2,-89.7918], Tmin=(915.102,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-201.224,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(12dioxolane) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CC[C](CC(C)=O)OO(31516)',
    structure = SMILES('CC[C](CC(C)=O)OO'),
    E0 = (-219.821,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.398483,0.105754,-0.000140644,1.2013e-07,-4.31273e-11,-26288.6,34.675], Tmin=(100,'K'), Tmax=(772.933,'K')), NASAPolynomial(coeffs=[6.82632,0.0579699,-2.77371e-05,5.34682e-09,-3.73428e-13,-27094.9,3.68901], Tmin=(772.933,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-219.821,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(C2CsJOOH)"""),
)

species(
    label = 'C[CH]C(CC(C)=O)OO(31517)',
    structure = SMILES('C[CH]C(CC(C)=O)OO'),
    E0 = (-206.305,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.303517,0.10251,-0.000120247,8.7205e-08,-2.71684e-11,-24664.9,36.3649], Tmin=(100,'K'), Tmax=(766.526,'K')), NASAPolynomial(coeffs=[8.95237,0.054207,-2.57182e-05,4.98598e-09,-3.51423e-13,-26083.8,-5.82784], Tmin=(766.526,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-206.305,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(CCJCOOH)"""),
)

species(
    label = 'CCC([CH]C(C)=O)OO(31518)',
    structure = SMILES('CCC(C=C(C)[O])OO'),
    E0 = (-254.383,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.610472,0.0964026,-8.57609e-05,3.98184e-08,-7.4814e-12,-30425.2,36.2657], Tmin=(100,'K'), Tmax=(1268.72,'K')), NASAPolynomial(coeffs=[18.265,0.0368931,-1.54042e-05,2.84904e-09,-1.96709e-13,-35214.8,-59.2903], Tmin=(1268.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-254.383,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]CC(CC(C)=O)OO(31519)',
    structure = SMILES('[CH2]CC(CC(C)=O)OO'),
    E0 = (-201.473,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.207866,0.100159,-0.000110711,7.43456e-08,-2.15046e-11,-24086.9,35.5079], Tmin=(100,'K'), Tmax=(820.617,'K')), NASAPolynomial(coeffs=[9.38513,0.0533966,-2.52293e-05,4.89702e-09,-3.4601e-13,-25661.2,-8.87573], Tmin=(820.617,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-201.473,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C(=O)CC(CC)OO(31520)',
    structure = SMILES('C=C([O])CC(CC)OO'),
    E0 = (-241.801,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.652622,0.0987619,-9.13241e-05,4.45703e-08,-8.81604e-12,-28911.5,35.9466], Tmin=(100,'K'), Tmax=(1208.67,'K')), NASAPolynomial(coeffs=[17.7308,0.037923,-1.58206e-05,2.92452e-09,-2.02014e-13,-33355.4,-56.2266], Tmin=(1208.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-241.801,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C2H5(29)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.6,1642.82,1642.96,3622.23,3622.39],'cm^-1')),
        HinderedRotor(inertia=(0.866817,'amu*angstrom^2'), symmetry=1, barrier=(19.9298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.0611,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2097.75,'J/mol'), sigma=(4.302,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(107.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""C2H5""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CC(=O)C[CH]O[O](16265)',
    structure = SMILES('CC(=O)C[CH]O[O]'),
    E0 = (-5.92924,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,3025,407.5,1350,352.5,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,1500.98],'cm^-1')),
        HinderedRotor(inertia=(0.255423,'amu*angstrom^2'), symmetry=1, barrier=(5.87267,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.255383,'amu*angstrom^2'), symmetry=1, barrier=(5.87176,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.255389,'amu*angstrom^2'), symmetry=1, barrier=(5.87189,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.255405,'amu*angstrom^2'), symmetry=1, barrier=(5.87226,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.01813,0.0750934,-0.000120474,1.12485e-07,-4.0847e-11,-614.92,26.058], Tmin=(100,'K'), Tmax=(846.169,'K')), NASAPolynomial(coeffs=[4.6271,0.037693,-1.8118e-05,3.43441e-09,-2.34898e-13,-497.5,13.5525], Tmin=(846.169,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-5.92924,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(ROOJ) + radical(CCsJOOH)"""),
)

species(
    label = 'CC[CH]O[O](238)',
    structure = SMILES('CC[CH]O[O]'),
    E0 = (139.702,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,208.348],'cm^-1')),
        HinderedRotor(inertia=(0.243143,'amu*angstrom^2'), symmetry=1, barrier=(7.00807,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.245015,'amu*angstrom^2'), symmetry=1, barrier=(7.01593,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00088615,'amu*angstrom^2'), symmetry=1, barrier=(7.02015,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.20785,0.0420296,-4.3379e-05,3.01324e-08,-9.24759e-12,16864.4,19.4406], Tmin=(100,'K'), Tmax=(771.405,'K')), NASAPolynomial(coeffs=[5.43298,0.0253065,-1.08618e-05,2.03087e-09,-1.40556e-13,16366.8,4.71818], Tmin=(771.405,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(139.702,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCsJOOH) + radical(ROOJ)"""),
)

species(
    label = 'propen2oxy(1009)',
    structure = SMILES('C=C(C)[O]'),
    E0 = (-43.757,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,459.471],'cm^-1')),
        HinderedRotor(inertia=(0.0528875,'amu*angstrom^2'), symmetry=1, barrier=(7.86742,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3365.98,'J/mol'), sigma=(5.64088,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=525.76 K, Pc=42.55 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.84406,0.0189152,1.20804e-05,-2.62117e-08,1.05279e-11,-5215.42,14.5362], Tmin=(100,'K'), Tmax=(1005.62,'K')), NASAPolynomial(coeffs=[7.59011,0.0155447,-6.02335e-06,1.12468e-09,-8.0242e-14,-6954.09,-12.286], Tmin=(1005.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-43.757,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""propen2oxy""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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 = 'CC[C](CC(C)=O)O[O](31521)',
    structure = SMILES('CC[C](CC(C)=O)O[O]'),
    E0 = (-67.816,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,360,370,350,492.5,1135,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.200049,0.102965,-0.000148228,1.33076e-07,-4.82726e-11,-8015.39,34.719], Tmin=(100,'K'), Tmax=(818.582,'K')), NASAPolynomial(coeffs=[5.47165,0.0558919,-2.64967e-05,5.04566e-09,-3.48192e-13,-8295.36,12.4533], Tmin=(818.582,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-67.816,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(ROOJ) + radical(C2CsJOOH)"""),
)

species(
    label = 'CH3(17)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(CC(C)=O)O[O](31522)',
    structure = SMILES('[CH2]C(CC(C)=O)O[O]'),
    E0 = (-16.9723,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,492.5,1135,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,236.745,1928.51],'cm^-1')),
        HinderedRotor(inertia=(0.00300761,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.214801,'amu*angstrom^2'), symmetry=1, barrier=(8.54363,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.214797,'amu*angstrom^2'), symmetry=1, barrier=(8.54355,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.214799,'amu*angstrom^2'), symmetry=1, barrier=(8.5437,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.214795,'amu*angstrom^2'), symmetry=1, barrier=(8.54359,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.31433,0.0874765,-0.00011889,9.73628e-08,-3.29097e-11,-1914.7,32.3333], Tmin=(100,'K'), Tmax=(787.921,'K')), NASAPolynomial(coeffs=[8.42054,0.0406356,-1.88874e-05,3.58679e-09,-2.4811e-13,-3015.54,-3.72176], Tmin=(787.921,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.9723,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(ROOJ) + radical(CJCOOH)"""),
)

species(
    label = 'C[CH]C(CC(C)=O)O[O](31523)',
    structure = SMILES('C[CH]C(CC(C)=O)O[O]'),
    E0 = (-54.3002,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,492.5,1135,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.266627,0.101896,-0.000136878,1.14361e-07,-3.97143e-11,-6384.88,36.9722], Tmin=(100,'K'), Tmax=(787.094,'K')), NASAPolynomial(coeffs=[7.89366,0.0515831,-2.41444e-05,4.60279e-09,-3.19172e-13,-7395.57,1.29709], Tmin=(787.094,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-54.3002,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(CCJCOOH) + radical(ROOJ)"""),
)

species(
    label = '[CH2]C(CC)O[O](241)',
    structure = SMILES('[CH2]C(CC)O[O]'),
    E0 = (120.698,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,492.5,1135,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,1904.36],'cm^-1')),
        HinderedRotor(inertia=(0.540921,'amu*angstrom^2'), symmetry=1, barrier=(12.4368,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.338535,'amu*angstrom^2'), symmetry=1, barrier=(7.78358,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0909401,'amu*angstrom^2'), symmetry=1, barrier=(12.418,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.5408,'amu*angstrom^2'), symmetry=1, barrier=(12.4341,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3658.62,'J/mol'), sigma=(6.37114,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=571.47 K, Pc=32.1 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.37591,0.0588233,-5.19287e-05,2.60039e-08,-5.51215e-12,14610.1,24.9007], Tmin=(100,'K'), Tmax=(1104.4,'K')), NASAPolynomial(coeffs=[9.33095,0.0300112,-1.2796e-05,2.38168e-09,-1.64852e-13,12853,-14.2678], Tmin=(1104.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(120.698,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'CH3CO(57)',
    structure = SMILES('C[C]=O'),
    E0 = (-22.2282,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,180,2865.56],'cm^-1')),
        HinderedRotor(inertia=(0.0188671,'amu*angstrom^2'), symmetry=1, barrier=(18.7749,'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=[4.03587,0.000877295,3.071e-05,-3.92476e-08,1.52969e-11,-2682.07,7.86177], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.31372,0.00917378,-3.32204e-06,5.39475e-10,-3.24524e-14,-3645.04,-1.67576], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-22.2282,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CH3CO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CCC([CH]C(C)=O)O[O](31524)',
    structure = SMILES('CCC(C=C(C)[O])O[O]'),
    E0 = (-102.378,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,200,800,1600],'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 = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.226904,0.0914093,-8.56888e-05,4.32451e-08,-8.91377e-12,-12159.8,35.6486], Tmin=(100,'K'), Tmax=(1157.93,'K')), NASAPolynomial(coeffs=[15.4395,0.0372903,-1.55816e-05,2.88131e-09,-1.9904e-13,-15787.9,-42.2296], Tmin=(1157.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-102.378,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(ROOJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]CC(CC(C)=O)O[O](31525)',
    structure = SMILES('[CH2]CC(CC(C)=O)O[O]'),
    E0 = (-49.4688,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,492.5,1135,1000,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.219258,0.100147,-0.000129637,1.04848e-07,-3.57034e-11,-5804.76,36.2863], Tmin=(100,'K'), Tmax=(765.993,'K')), NASAPolynomial(coeffs=[8.32318,0.0507853,-2.36662e-05,4.51696e-09,-3.1406e-13,-6974,-1.73847], Tmin=(765.993,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-49.4688,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(ROOJ) + radical(RCCJ)"""),
)

species(
    label = 'CCC(C[C]=O)O[O](31526)',
    structure = SMILES('CCC(C[C]=O)O[O]'),
    E0 = (-39.8838,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,1855,455,950,492.5,1135,1000,1380,1390,370,380,2900,435,199.928,200.147],'cm^-1')),
        HinderedRotor(inertia=(0.226354,'amu*angstrom^2'), symmetry=1, barrier=(6.42313,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.226415,'amu*angstrom^2'), symmetry=1, barrier=(6.42284,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.226056,'amu*angstrom^2'), symmetry=1, barrier=(6.4232,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.226252,'amu*angstrom^2'), symmetry=1, barrier=(6.42336,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.226331,'amu*angstrom^2'), symmetry=1, barrier=(6.4233,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.310561,0.0872927,-0.000118414,9.61591e-08,-3.20873e-11,-4669.92,31.8231], Tmin=(100,'K'), Tmax=(799.97,'K')), NASAPolynomial(coeffs=[8.65588,0.03969,-1.81399e-05,3.41483e-09,-2.34897e-13,-5817.15,-5.40088], Tmin=(799.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-39.8838,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(ROOJ)"""),
)

species(
    label = '[CH2]C(=O)CC(CC)O[O](31527)',
    structure = SMILES('C=C([O])CC(CC)O[O]'),
    E0 = (-89.7968,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,492.5,1135,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.305847,0.0941718,-9.25175e-05,4.94379e-08,-1.07812e-11,-10644.5,35.4634], Tmin=(100,'K'), Tmax=(1099.38,'K')), NASAPolynomial(coeffs=[15.1493,0.0379386,-1.57915e-05,2.91034e-09,-2.00636e-13,-14042.7,-40.5629], Tmin=(1099.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-89.7968,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(ROOJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCC1C[C](C)OOO1(31528)',
    structure = SMILES('CCC1C[C](C)OOO1'),
    E0 = (-5.63065,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.147946,0.0790859,-3.06659e-05,-2.1036e-08,1.60843e-11,-516.677,27.2574], Tmin=(100,'K'), Tmax=(922.4,'K')), NASAPolynomial(coeffs=[17.1162,0.0356527,-1.1151e-05,1.80374e-09,-1.19029e-13,-5038.75,-61.8859], Tmin=(922.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-5.63065,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(123trioxane) + radical(C2CsJOO)"""),
)

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

species(
    label = 'CC(=O)CC(C)O[O](31529)',
    structure = SMILES('CC(=O)CC(C)O[O]'),
    E0 = (-230.935,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,375,552.5,462.5,1710,492.5,1135,1000,1380,1390,370,380,2900,435,273.121,2180.5],'cm^-1')),
        HinderedRotor(inertia=(0.168172,'amu*angstrom^2'), symmetry=1, barrier=(8.94218,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.166271,'amu*angstrom^2'), symmetry=1, barrier=(8.93453,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.169126,'amu*angstrom^2'), symmetry=1, barrier=(8.94767,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.166928,'amu*angstrom^2'), symmetry=1, barrier=(8.94237,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165901,'amu*angstrom^2'), symmetry=1, barrier=(8.93083,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (117.123,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.94888,0.0763192,-6.53608e-05,8.83182e-09,1.99682e-11,-27674.1,28.1561], Tmin=(100,'K'), Tmax=(547.311,'K')), NASAPolynomial(coeffs=[7.18463,0.045459,-2.11085e-05,4.04828e-09,-2.83442e-13,-28577,-0.182466], Tmin=(547.311,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-230.935,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(ROOJ)"""),
)

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 = 'CCC(CC)O[O](31530)',
    structure = SMILES('CCC(CC)O[O]'),
    E0 = (-117.045,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,492.5,1135,1000,1380,1390,370,380,2900,435,287.073,287.346],'cm^-1')),
        HinderedRotor(inertia=(0.00203368,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154178,'amu*angstrom^2'), symmetry=1, barrier=(9.0585,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155102,'amu*angstrom^2'), symmetry=1, barrier=(9.06012,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155066,'amu*angstrom^2'), symmetry=1, barrier=(9.05818,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155803,'amu*angstrom^2'), symmetry=1, barrier=(9.06601,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (103.14,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.819521,0.0706875,-5.22391e-05,2.12644e-08,-3.71969e-12,-13963.6,26.4473], Tmin=(100,'K'), Tmax=(1290.5,'K')), NASAPolynomial(coeffs=[10.5251,0.0406044,-1.72721e-05,3.20061e-09,-2.20297e-13,-16468.6,-22.8515], Tmin=(1290.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-117.045,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ)"""),
)

species(
    label = 'HO2(10)',
    structure = SMILES('[O]O'),
    E0 = (2.67648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1112.81,1388.53,3298.45],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (33.0067,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(892.977,'J/mol'), sigma=(3.458,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.02956,-0.00263985,1.5223e-05,-1.71671e-08,6.26738e-12,322.677,4.84428], Tmin=(100,'K'), Tmax=(923.913,'K')), NASAPolynomial(coeffs=[4.15133,0.00191146,-4.11274e-07,6.34957e-11,-4.86385e-15,83.4208,3.09341], Tmin=(923.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.67648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CC=CCC(C)=O(3026)',
    structure = SMILES('CC=CCC(C)=O'),
    E0 = (-184.035,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,375,552.5,462.5,1710,180,543.365],'cm^-1')),
        HinderedRotor(inertia=(0.4901,'amu*angstrom^2'), symmetry=1, barrier=(11.2684,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.014344,'amu*angstrom^2'), symmetry=1, barrier=(2.99928,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0521676,'amu*angstrom^2'), symmetry=1, barrier=(11.2673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0540453,'amu*angstrom^2'), symmetry=1, barrier=(11.2903,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16124,0.0529964,-1.29258e-05,-1.14222e-08,5.2111e-12,-22024.5,25.2775], Tmin=(100,'K'), Tmax=(1255.61,'K')), NASAPolynomial(coeffs=[12.7424,0.0360882,-1.66024e-05,3.20671e-09,-2.25647e-13,-26508.3,-39.5045], Tmin=(1255.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.035,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = 'CCC=CC(C)=O(3025)',
    structure = SMILES('CCC=CC(C)=O'),
    E0 = (-185.165,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,231.762,231.763],'cm^-1')),
        HinderedRotor(inertia=(0.00313875,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.138919,'amu*angstrom^2'), symmetry=1, barrier=(5.29335,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.138918,'amu*angstrom^2'), symmetry=1, barrier=(5.2935,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.138934,'amu*angstrom^2'), symmetry=1, barrier=(5.29348,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.25698,0.0561983,-2.8305e-05,5.63056e-09,-2.76307e-13,-22167.9,26.0136], Tmin=(100,'K'), Tmax=(1790.29,'K')), NASAPolynomial(coeffs=[16.6092,0.0297385,-1.27054e-05,2.26802e-09,-1.48379e-13,-28921.5,-60.502], Tmin=(1790.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-185.165,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H)"""),
)

species(
    label = 'C=C(C)OC(CC)O[O](31531)',
    structure = SMILES('C=C(C)OC(CC)O[O]'),
    E0 = (-227.8,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (131.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.717425,0.0982942,-8.90747e-05,4.18343e-08,-7.91229e-12,-27223.7,34.5467], Tmin=(100,'K'), Tmax=(1264.85,'K')), NASAPolynomial(coeffs=[19.0434,0.0358021,-1.49648e-05,2.77313e-09,-1.91807e-13,-32222.6,-65.4308], Tmin=(1264.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-227.8,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(ROOJ)"""),
)

species(
    label = 'CCC(C=C(C)O)O[O](31532)',
    structure = SMILES('CCC(C=C(C)O)O[O]'),
    E0 = (-240.183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1277.5,1000,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.945364,0.0995027,-9.2373e-05,4.42029e-08,-8.40344e-12,-28701.6,36.7272], Tmin=(100,'K'), Tmax=(1273.16,'K')), NASAPolynomial(coeffs=[20.7516,0.0313357,-1.20609e-05,2.14915e-09,-1.45719e-13,-34226.3,-73.1881], Tmin=(1273.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-240.183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(ROOJ)"""),
)

species(
    label = 'C=C(O)CC(CC)O[O](31533)',
    structure = SMILES('C=C(O)CC(CC)O[O]'),
    E0 = (-227.602,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,492.5,1135,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.975661,0.101747,-9.76303e-05,4.86615e-08,-9.64583e-12,-27188.5,36.3636], Tmin=(100,'K'), Tmax=(1222.88,'K')), NASAPolynomial(coeffs=[20.2597,0.0322866,-1.24288e-05,2.21266e-09,-1.49999e-13,-32382.2,-70.3572], Tmin=(1222.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-227.602,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(ROOJ)"""),
)

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 = 'CCC([O])CC(C)=O(31534)',
    structure = SMILES('CCC([O])CC(C)=O'),
    E0 = (-247.864,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (115.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.673885,0.0778127,-6.18841e-05,2.82392e-08,-5.69467e-12,-29695.4,29.585], Tmin=(100,'K'), Tmax=(1116.41,'K')), NASAPolynomial(coeffs=[9.07495,0.0477123,-2.14414e-05,4.08865e-09,-2.86582e-13,-31571.2,-11.8704], Tmin=(1116.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-247.864,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(CC(C)OJ)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (-114.474,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-201.224,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-93.7572,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-122.206,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-159.406,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-167.521,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-161.203,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (101.945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (95.9449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (143.976,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (119.301,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (157.492,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (98.4696,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (112.376,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (162.323,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (96.3038,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (121.995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-5.63065,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (188.927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (200.964,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-130.869,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-115.346,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (85.9999,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-158.135,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-23.4226,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-4.85928,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['O2(2)', 'CC[CH]CC(C)=O(2056)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;O2_birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction2',
    reactants = ['CCC(CC(C)=O)O[O](31474)'],
    products = ['CCC1CC(C)([O])OO1(31515)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(132522,'s^-1'), n=1.48406, Ea=(53.4913,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonylbond_intra_Nd;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Exocyclic
Ea raised from 49.8 to 53.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['CCC(CC(C)=O)O[O](31474)'],
    products = ['CC[C](CC(C)=O)OO(31516)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(4.97e+09,'s^-1'), n=1.01, Ea=(160.958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 245 used for R3H_SS_O;O_rad_out;Cs_H_out_Cs2
Exact match found for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_Cs2]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C[CH]C(CC(C)=O)OO(31517)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2960,'s^-1'), n=2.11, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 323 used for R4H_SSS;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CCC([CH]C(C)=O)OO(31518)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(72586.5,'s^-1'), n=1.93, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;C_rad_out_1H;O_H_out] + [R4H_SSS;C_rad_out_H/OneDe;XH_out] for rate rule [R4H_SSS;C_rad_out_H/OneDe;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CCC(CC(C)=O)O[O](31474)'],
    products = ['[CH2]CC(CC(C)=O)OO(31519)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2.034e+07,'s^-1'), n=1.35, Ea=(87.1946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 256 used for R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CCC(CC(C)=O)O[O](31474)'],
    products = ['[CH2]C(=O)CC(CC)OO(31520)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(4.68e+09,'s^-1'), n=0, Ea=(93.5124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 140 used for R6H_SSSSS;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R6H_SSSSS;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C2H5(29)', 'CC(=O)C[CH]O[O](16265)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDe;C_rad/H2/Cs] for rate rule [C_rad/H/CsO;C_rad/H2/Cs]
Euclidian distance = 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CC[CH]O[O](238)', 'propen2oxy(1009)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.15e+08,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C_rad/H/NonDe] for rate rule [C_rad/H2/CO;C_rad/H/CsO]
Euclidian distance = 2.2360679775
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(3)', 'CC[C](CC(C)=O)O[O](31521)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(6.68468e+06,'m^3/(mol*s)'), n=-0.0135, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/NonDe;Y_rad] for rate rule [C_rad/NonDeCO;H_rad]
Euclidian distance = 2.2360679775
family: R_Recombination
Ea raised from -0.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['CH3(17)', '[CH2]C(CC(C)=O)O[O](31522)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.23e+15,'cm^3/(mol*s)'), n=-0.562, Ea=(0.085772,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 10 used for C_methyl;C_rad/H2/Cs
Exact match found for rate rule [C_rad/H2/Cs;C_methyl]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction12',
    reactants = ['H(3)', 'C[CH]C(CC(C)=O)O[O](31523)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(CC)O[O](241)', 'CH3CO(57)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.12e+14,'cm^3/(mol*s)','*|/',3), n=-0.5, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 79 used for C_rad/H2/Cs;CO_rad/NonDe
Exact match found for rate rule [CO_rad/NonDe;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['H(3)', 'CCC([CH]C(C)=O)O[O](31524)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/OneDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['H(3)', '[CH2]CC(CC(C)=O)O[O](31525)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['CH3(17)', 'CCC(C[C]=O)O[O](31526)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(4.2e+13,'cm^3/(mol*s)','+|-',8.4e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 72 used for C_methyl;CO_rad/NonDe
Exact match found for rate rule [C_methyl;CO_rad/NonDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['H(3)', '[CH2]C(=O)CC(CC)O[O](31527)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(8.83648e+06,'m^3/(mol*s)'), n=0.3308, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;H_rad] for rate rule [C_rad/H2/CO;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -1.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction18',
    reactants = ['CCC(CC(C)=O)O[O](31474)'],
    products = ['CCC1C[C](C)OOO1(31528)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(463580,'s^-1'), n=1.14062, Ea=(249.084,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonyl_intra_Nd;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic
Ea raised from 246.8 to 249.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction19',
    reactants = ['CH2(S)(23)', 'CC(=O)CC(C)O[O](31529)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['CO(12)', 'CCC(CC)O[O](31530)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1076,'cm^3/(mol*s)'), n=3.29, Ea=(437.228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;Cs_Cs] for rate rule [CO;C_methyl_C_pri]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CCC(CC(C)=O)O[O](31474)'],
    products = ['HO2(10)', 'CC=CCC(C)=O(3026)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(3.3e+09,'s^-1'), n=1.01, Ea=(123.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 6 used for R2OO_HNd_HNd
Exact match found for rate rule [R2OO_HNd_HNd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CCC(CC(C)=O)O[O](31474)'],
    products = ['HO2(10)', 'CCC=CC(C)=O(3025)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.91635e+11,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO] for rate rule [R2OO_HDe_HNd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=C(C)OC(CC)O[O](31531)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    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="""Estimated using template [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C] for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_CH3;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction24',
    reactants = ['CCC(C=C(C)O)O[O](31532)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(104,'s^-1'), n=3.21, Ea=(82.0482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CH3;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_CH3;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=C(O)CC(CC)O[O](31533)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(205000,'s^-1'), n=2.37, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction26',
    reactants = ['O(4)', 'CCC([O])CC(C)=O(31534)'],
    products = ['CCC(CC(C)=O)O[O](31474)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

network(
    label = '5067',
    isomers = [
        'CCC(CC(C)=O)O[O](31474)',
    ],
    reactants = [
        ('O2(2)', 'CC[CH]CC(C)=O(2056)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '5067',
    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,
)

