species(
    label = '[O]OC([O])CCC=O(18434)',
    structure = SMILES('[O]OC([O])CCC=O'),
    E0 = (-137.947,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,492.5,1135,1000,1380,1390,370,380,2900,435,180,180,2016.04],'cm^-1')),
        HinderedRotor(inertia=(0.217171,'amu*angstrom^2'), symmetry=1, barrier=(4.99318,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.217134,'amu*angstrom^2'), symmetry=1, barrier=(4.99234,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.217098,'amu*angstrom^2'), symmetry=1, barrier=(4.99152,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.217106,'amu*angstrom^2'), symmetry=1, barrier=(4.9917,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.743442,0.0837058,-0.000139576,1.35993e-07,-5.12447e-11,-16485.6,31.5652], Tmin=(100,'K'), Tmax=(832.659,'K')), NASAPolynomial(coeffs=[3.24741,0.045277,-2.27898e-05,4.41047e-09,-3.05404e-13,-15987.5,25.4391], Tmin=(832.659,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-137.947,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + radical(CCOJ) + radical(ROOJ)"""),
)

species(
    label = 'O2(S)(4921)',
    structure = SMILES('O=O'),
    E0 = (85.6848,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1487.4],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1857.18,'J/mol'), sigma=(4.34667,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=290.09 K, Pc=51.31 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53732,-0.00121571,5.31618e-06,-4.89443e-09,1.45845e-12,10304.5,4.68368], Tmin=(100,'K'), Tmax=(1074.56,'K')), NASAPolynomial(coeffs=[3.15382,0.00167804,-7.69971e-07,1.51275e-10,-1.08782e-14,10302.3,6.16754], Tmin=(1074.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(85.6848,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2(S)""", comment="""Thermo library: primaryThermoLibrary"""),
)

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 = '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 = '[O]OC1CCC([O])O1(22634)',
    structure = SMILES('[O]OC1CCC([O])O1'),
    E0 = (-149.809,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53019,0.0476152,-1.42789e-05,-1.22474e-08,7.86389e-12,-17923,24.3879], Tmin=(100,'K'), Tmax=(961.645,'K')), NASAPolynomial(coeffs=[9.5321,0.0297514,-1.04676e-05,1.78543e-09,-1.19268e-13,-20175,-17.611], Tmin=(961.645,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-149.809,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + ring(Tetrahydrofuran) + radical(ROOJ) + radical(CCOJ)"""),
)

species(
    label = '[O]C1CCC([O])OO1(22635)',
    structure = SMILES('[O]C1CCC([O])OO1'),
    E0 = (-105.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.50166,0.0465425,-7.14446e-06,-2.02832e-08,1.05139e-11,-12592.2,24.229], Tmin=(100,'K'), Tmax=(982.844,'K')), NASAPolynomial(coeffs=[10.2318,0.0300002,-1.08765e-05,1.90455e-09,-1.29727e-13,-15225.4,-22.4032], Tmin=(982.844,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-105.507,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + ring(12dioxane) + radical(CCOJ) + radical(CCOJ)"""),
)

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 = '[O]OC(=O)CCC=O(22636)',
    structure = SMILES('[O]OC(=O)CCC=O'),
    E0 = (-383.362,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,492.5,1135,1000,2782.5,750,1395,475,1775,1000,200,800,1000,1200,1400,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (117.08,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.35225,0.0608671,-5.43711e-05,2.66859e-08,-5.55429e-12,-46014.6,27.4749], Tmin=(100,'K'), Tmax=(1116.19,'K')), NASAPolynomial(coeffs=[9.67249,0.0310506,-1.43021e-05,2.75401e-09,-1.94132e-13,-47872,-13.5801], Tmin=(1116.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-383.362,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C(=O)OOJ)"""),
)

species(
    label = 'formylperoxy(697)',
    structure = SMILES('[O]OC=O'),
    E0 = (-118.562,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,180,915.762,916.277,917.404,1733.82],'cm^-1')),
        HinderedRotor(inertia=(0.0856628,'amu*angstrom^2'), symmetry=1, barrier=(1.96956,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (61.0168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.1187,0.0145187,-1.85256e-07,-1.22533e-08,6.08137e-12,-14223.7,11.3178], Tmin=(100,'K'), Tmax=(990.681,'K')), NASAPolynomial(coeffs=[8.52148,0.0040973,-1.65618e-06,3.44822e-10,-2.7143e-14,-15853.2,-17.5186], Tmin=(990.681,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-118.562,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""formylperoxy""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2CH2CHO(560)',
    structure = SMILES('[CH2]CC=O'),
    E0 = (11.2619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(0.221237,'amu*angstrom^2'), symmetry=1, barrier=(5.08666,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.221178,'amu*angstrom^2'), symmetry=1, barrier=(5.08532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76345,0.0293577,-2.47892e-05,1.49239e-08,-4.38497e-12,1397.08,14.4322], Tmin=(100,'K'), Tmax=(767.858,'K')), NASAPolynomial(coeffs=[4.24224,0.0216537,-9.73869e-06,1.85596e-09,-1.3004e-13,1169.99,7.6886], Tmin=(767.858,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.2619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""CH2CH2CHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[O]O[C](O)CCC=O(22637)',
    structure = SMILES('[O]O[C](O)CCC=O'),
    E0 = (-158.406,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.442871,0.0868639,-0.000136418,1.21112e-07,-4.25125e-11,-18932.1,32.4735], Tmin=(100,'K'), Tmax=(826.049,'K')), NASAPolynomial(coeffs=[7.7289,0.0365732,-1.78415e-05,3.41772e-09,-2.35767e-13,-19623.7,1.81464], Tmin=(826.049,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-158.406,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + radical(Cs_P) + radical(ROOJ)"""),
)

species(
    label = '[O][C](CCC=O)OO(22638)',
    structure = SMILES('[O][C](CCC=O)OO'),
    E0 = (-84.7054,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,360,370,350,200,800,1600],'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 = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.521304,0.0879915,-0.000145295,1.39178e-07,-5.22165e-11,-10073.6,32.2909], Tmin=(100,'K'), Tmax=(816.281,'K')), NASAPolynomial(coeffs=[4.64017,0.0446245,-2.30014e-05,4.50592e-09,-3.14698e-13,-9973.65,17.9869], Tmin=(816.281,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-84.7054,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + radical(Cs_P) + radical(CCOJ)"""),
)

species(
    label = '[O]OC(O)[CH]CC=O(22639)',
    structure = SMILES('[O]OC(O)[CH]CC=O'),
    E0 = (-163.237,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,492.5,1135,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,281.565,1608],'cm^-1')),
        HinderedRotor(inertia=(0.126996,'amu*angstrom^2'), symmetry=1, barrier=(7.14452,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.126996,'amu*angstrom^2'), symmetry=1, barrier=(7.14453,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.126996,'amu*angstrom^2'), symmetry=1, barrier=(7.14452,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.126996,'amu*angstrom^2'), symmetry=1, barrier=(7.14452,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.126996,'amu*angstrom^2'), symmetry=1, barrier=(7.14453,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.421508,0.088272,-0.0001423,1.28603e-07,-4.5539e-11,-19513.3,34.1668], Tmin=(100,'K'), Tmax=(834.153,'K')), NASAPolynomial(coeffs=[7.22872,0.0374994,-1.83973e-05,3.52254e-09,-2.42495e-13,-20018.2,6.34119], Tmin=(834.153,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-163.237,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + radical(ROOJ) + radical(CCJCOOH)"""),
)

species(
    label = '[O]OC(O)C[CH]C=O(22640)',
    structure = SMILES('[O]C=CCC(O)O[O]'),
    E0 = (-220.401,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.155967,0.0777257,-8.07186e-05,4.18628e-08,-8.47311e-12,-26363.9,32.5293], Tmin=(100,'K'), Tmax=(1210.56,'K')), NASAPolynomial(coeffs=[18.1701,0.0182028,-6.9646e-06,1.24608e-09,-8.5173e-14,-30725.3,-57.8208], Tmin=(1210.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-220.401,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(ROOJ) + radical(C=COJ)"""),
)

species(
    label = '[O]C([CH]CC=O)OO(22641)',
    structure = SMILES('[O]C([CH]CC=O)OO'),
    E0 = (-89.5368,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.501031,0.0893837,-0.000151104,1.46539e-07,-5.51657e-11,-10654.9,33.9805], Tmin=(100,'K'), Tmax=(822.891,'K')), NASAPolynomial(coeffs=[4.14321,0.0455452,-2.35541e-05,4.60996e-09,-3.21361e-13,-10369.4,22.4955], Tmin=(822.891,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-89.5368,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + radical(CCJCOOH) + radical(CCOJ)"""),
)

species(
    label = '[O]OC(O)CC[C]=O(22642)',
    structure = SMILES('[O]OC(O)CC[C]=O'),
    E0 = (-203.692,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.324369,0.089175,-0.000141147,1.22982e-07,-4.20378e-11,-24374.1,33.0305], Tmin=(100,'K'), Tmax=(841.903,'K')), NASAPolynomial(coeffs=[8.85109,0.0338295,-1.61103e-05,3.04311e-09,-2.0779e-13,-25284.1,-3.5165], Tmin=(841.903,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-203.692,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + radical(ROOJ) + radical(CCCJ=O)"""),
)

species(
    label = '[O]C(C[CH]C=O)OO(22643)',
    structure = SMILES('[O]C=CCC([O])OO'),
    E0 = (-146.7,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.639924,0.0739797,-7.1987e-05,3.59557e-08,-7.27266e-12,-17523.1,30.8968], Tmin=(100,'K'), Tmax=(1179,'K')), NASAPolynomial(coeffs=[14.3491,0.0274679,-1.28108e-05,2.49392e-09,-1.77187e-13,-20755.6,-37.4992], Tmin=(1179,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-146.7,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CCOJ) + radical(C=COJ)"""),
)

species(
    label = '[O]C(CC[C]=O)OO(22644)',
    structure = SMILES('[O]C(CC[C]=O)OO'),
    E0 = (-129.991,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1855,455,950,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.407749,0.0902349,-0.000149735,1.40575e-07,-5.14831e-11,-15515.8,32.8307], Tmin=(100,'K'), Tmax=(826.646,'K')), NASAPolynomial(coeffs=[5.76298,0.0418802,-2.12701e-05,4.1313e-09,-2.86722e-13,-15634.5,12.6521], Tmin=(826.646,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-129.991,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CCOJ)"""),
)

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]OC1CC[CH]OO1(22645)',
    structure = SMILES('[O]OC1CC[CH]OO1'),
    E0 = (53.2639,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.11542,0.0514657,-2.46945e-06,-4.15709e-08,2.29989e-11,6521.27,23.9392], Tmin=(100,'K'), Tmax=(898.427,'K')), NASAPolynomial(coeffs=[15.5581,0.0199445,-4.57301e-06,6.02353e-10,-3.73424e-14,2603.13,-51.5545], Tmin=(898.427,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.2639,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxane) + radical(CCsJOOC) + radical(ROOJ)"""),
)

species(
    label = '[O]C1CC[CH]OOO1(22618)',
    structure = SMILES('[O]C1CC[CH]OOO1'),
    E0 = (106.374,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.42873,0.00773862,0.00018321,-2.78472e-07,1.17612e-10,12932.1,28.8174], Tmin=(100,'K'), Tmax=(911.886,'K')), NASAPolynomial(coeffs=[36.1856,-0.0175757,1.5701e-05,-3.10223e-09,1.97423e-13,1306.82,-164.644], Tmin=(911.886,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(106.374,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Cycloheptane) + radical(CCOJ) + radical(CCsJOO)"""),
)

species(
    label = 'O=CCCC(=O)OO(22646)',
    structure = SMILES('O=CCCC(=O)OO'),
    E0 = (-577.75,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.00141,0.0655549,-5.36777e-05,2.25741e-08,-3.92025e-12,-69379.3,27.9682], Tmin=(100,'K'), Tmax=(1334.02,'K')), NASAPolynomial(coeffs=[12.8315,0.030084,-1.37947e-05,2.64343e-09,-1.8528e-13,-72535.7,-32.5147], Tmin=(1334.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-577.75,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsOs) + 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 = 'CCC([O])O[O](10578)',
    structure = SMILES('CCC([O])O[O]'),
    E0 = (-31.3675,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,492.5,1135,1000,1380,1390,370,380,2900,435,180,1976.03],'cm^-1')),
        HinderedRotor(inertia=(0.279223,'amu*angstrom^2'), symmetry=1, barrier=(6.41989,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.279209,'amu*angstrom^2'), symmetry=1, barrier=(6.41956,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.279357,'amu*angstrom^2'), symmetry=1, barrier=(6.42298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (90.0779,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4078.51,'J/mol'), sigma=(6.75498,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=637.05 K, Pc=30.02 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.71392,0.0565161,-7.87295e-05,7.28942e-08,-2.76894e-11,-3696.37,23.8074], Tmin=(100,'K'), Tmax=(798.825,'K')), NASAPolynomial(coeffs=[3.64684,0.0352595,-1.70745e-05,3.29576e-09,-2.29714e-13,-3635.78,17.2285], Tmin=(798.825,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-31.3675,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCOJ)"""),
)

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 = 'O=CCCC1OO1(22629)',
    structure = SMILES('O=CCCC1OO1'),
    E0 = (-192.951,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.37595,0.0486518,-1.7903e-05,-1.39602e-08,9.72677e-12,-23104,24.4655], Tmin=(100,'K'), Tmax=(965.017,'K')), NASAPolynomial(coeffs=[13.2505,0.020555,-7.06317e-06,1.23358e-09,-8.551e-14,-26379.4,-37.4954], Tmin=(965.017,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-192.951,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + ring(dioxirane)"""),
)

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 = 'O=C[CH]CC=O(18393)',
    structure = SMILES('[O]C=CCC=O'),
    E0 = (-160.469,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,2782.5,750,1395,475,1775,1000,242.784,243.031],'cm^-1')),
        HinderedRotor(inertia=(0.547197,'amu*angstrom^2'), symmetry=1, barrier=(23.8946,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.545022,'amu*angstrom^2'), symmetry=1, barrier=(23.8969,'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=[1.94847,0.0299836,2.45267e-05,-5.53063e-08,2.30245e-11,-19212.7,20.3002], Tmin=(100,'K'), Tmax=(1003.7,'K')), NASAPolynomial(coeffs=[15.111,0.014027,-6.17416e-06,1.31662e-09,-1.03456e-13,-23693.4,-52.4087], Tmin=(1003.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-160.469,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(C=COJ)"""),
)

species(
    label = 'O=CCCC1OOO1(22631)',
    structure = SMILES('O=CCCC1OOO1'),
    E0 = (-151.738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28401,0.044569,1.14033e-05,-4.51668e-08,1.9297e-11,-18139,27.896], Tmin=(100,'K'), Tmax=(1031.44,'K')), NASAPolynomial(coeffs=[15.4011,0.024861,-1.08923e-05,2.17922e-09,-1.61587e-13,-22915,-49.6831], Tmin=(1031.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-151.738,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsOs) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + ring(Cyclobutane)"""),
)

species(
    label = 'C=COCC([O])O[O](22647)',
    structure = SMILES('C=COCC([O])O[O]'),
    E0 = (-96.3506,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,492.5,1135,1000,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.332091,0.0800853,-8.7586e-05,4.91141e-08,-1.09525e-11,-11455.6,30.098], Tmin=(100,'K'), Tmax=(1088.99,'K')), NASAPolynomial(coeffs=[15.5341,0.0242455,-1.06698e-05,2.02636e-09,-1.42351e-13,-14766.6,-44.5388], Tmin=(1088.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-96.3506,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(CCOJ)"""),
)

species(
    label = '[O]OC([O])CC=CO(22648)',
    structure = SMILES('[O]OC([O])CC=CO'),
    E0 = (-136.158,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,492.5,1135,1000,3615,1277.5,1000,295.517,296.074,296.669],'cm^-1')),
        HinderedRotor(inertia=(0.219545,'amu*angstrom^2'), symmetry=1, barrier=(13.7283,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.219145,'amu*angstrom^2'), symmetry=1, barrier=(13.7256,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.219698,'amu*angstrom^2'), symmetry=1, barrier=(13.7199,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.218549,'amu*angstrom^2'), symmetry=1, barrier=(13.729,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (118.088,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.29959,0.0796546,-8.8305e-05,5.00825e-08,-1.12192e-11,-16241.2,31.4661], Tmin=(100,'K'), Tmax=(1089.27,'K')), NASAPolynomial(coeffs=[15.925,0.0222743,-9.28707e-06,1.72032e-09,-1.1931e-13,-19645.2,-45.2532], Tmin=(1089.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-136.158,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(ROOJ) + radical(CCOJ)"""),
)

species(
    label = '[O]C([O])CCC=O(18653)',
    structure = SMILES('[O]C([O])CCC=O'),
    E0 = (-135.752,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,2782.5,750,1395,475,1775,1000,180,180,1940,1940.45],'cm^-1')),
        HinderedRotor(inertia=(0.0847157,'amu*angstrom^2'), symmetry=1, barrier=(1.94778,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0845682,'amu*angstrom^2'), symmetry=1, barrier=(1.94439,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0849048,'amu*angstrom^2'), symmetry=1, barrier=(1.95213,'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=[4.53632,0.0352151,-1.37843e-05,9.95017e-10,1.44007e-13,-16394.9,16.3348], Tmin=(100,'K'), Tmax=(2711.71,'K')), NASAPolynomial(coeffs=[49.2619,-0.011801,1.73631e-06,-2.42589e-10,2.04225e-14,-47621.7,-256.909], Tmin=(2711.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-135.752,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(CCOJ) + radical(CCOJ)"""),
)

species(
    label = '[O]O[CH]CCC=O(16180)',
    structure = SMILES('[O]O[CH]CCC=O'),
    E0 = (25.1613,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,492.5,1135,1000,3025,407.5,1350,352.5,180,2535.83],'cm^-1')),
        HinderedRotor(inertia=(0.292549,'amu*angstrom^2'), symmetry=1, barrier=(6.72627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.291727,'amu*angstrom^2'), symmetry=1, barrier=(6.70738,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.292008,'amu*angstrom^2'), symmetry=1, barrier=(6.71385,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.57902,'amu*angstrom^2'), symmetry=1, barrier=(59.2968,'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=[1.02339,0.0746521,-0.000118135,1.098e-07,-3.98934e-11,3124.52,26.6918], Tmin=(100,'K'), Tmax=(842.043,'K')), NASAPolynomial(coeffs=[4.70518,0.0378582,-1.82034e-05,3.45591e-09,-2.36799e-13,3188.85,13.6261], Tmin=(842.043,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(25.1613,'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-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCsJOOH) + radical(ROOJ)"""),
)

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 = (-137.947,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-111.561,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-105.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-125.064,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-79.2674,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-137.947,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (20.0893,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (50.4665,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-57.6753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-35.8018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-5.43842,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-105.21,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-86.3715,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-69.2667,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (10.4503,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (53.2639,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (106.374,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-74.5469,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (207.146,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (51.5538,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-13.2638,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-129.663,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (217.449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (7.70866,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (107.253,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (268.166,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['O2(S)(4921)', '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 = ['[O]OC([O])CCC=O(18434)'],
    products = ['[O]OC1CCC([O])O1(22634)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(132522,'s^-1'), n=1.48406, Ea=(26.3859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonylbond_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['[O]C1CCC([O])OO1(22635)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(23506.4,'s^-1'), n=1.34518, Ea=(32.4398,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SSSS;multiplebond_intra;radadd_intra] for rate rule [R7_SSSS_CO;carbonylbond_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Exocyclic
Ea raised from 27.9 to 32.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[O]OC(=O)CCC=O(22636)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.83701,'m^3/(mol*s)'), n=1.71338, Ea=(46.5052,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;HJ] + [CO-NdNd_O;YJ] for rate rule [CO-NdNd_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['formylperoxy(697)', 'CH2CH2CHO(560)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-NdH_O;CsJ-CsHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['O2(2)', 'O=CCCC=O(5767)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.1698,'cm^3/(mol*s)'), n=3.486, Ea=(180.577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [CO-CsH_O;OJ] for rate rule [CO-CsH_O;O2b]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond
Ea raised from 177.3 to 180.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction7',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['[O]O[C](O)CCC=O(22637)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.43381e+07,'s^-1'), n=1.70481, Ea=(158.036,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_NonDe] for rate rule [R2H_S;O_rad_out;Cs_H_out_NDMustO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[O][C](CCC=O)OO(22638)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(40813.3,'s^-1'), n=2.17068, Ea=(135.172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;Y_rad_out;O_H_out] + [R3H_SS_O;Y_rad_out;XH_out] for rate rule [R3H_SS_O;Y_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[O]OC(O)[CH]CC=O(22639)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(5.71,'s^-1'), n=3.021, Ea=(105.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 319 used for R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['[O]OC(O)C[CH]C=O(22640)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(363473,'s^-1'), n=1.92229, Ea=(102.145,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;O_rad_out;Cs_H_out_H/CO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[O]C([CH]CC=O)OO(22641)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['[O]OC(O)CC[C]=O(22642)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(214655,'s^-1'), n=1.70206, Ea=(32.737,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;O_rad_out;XH_out] for rate rule [R5H_CCC_O;O_rad_out;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['[O]C(C[CH]C=O)OO(22643)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(11666.7,'s^-1'), n=1.90389, Ea=(51.5755,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/CO]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[O]C(CC[C]=O)OO(22644)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(564.492,'s^-1'), n=2.19647, Ea=(60.7245,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;Y_rad_out;XH_out] for rate rule [R6H_SSSSS;CO_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['O2(2)', '[O][CH]CCC=O(5764)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2.30125e+06,'m^3/(mol*s)'), n=0.185611, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;O2_birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -25.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['[O]OC1CC[CH]OO1(22645)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(463580,'s^-1'), n=1.14062, Ea=(191.211,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonyl_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic
Ea raised from 187.7 to 191.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction17',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['[O]C1CC[CH]OOO1(22618)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(5.649e+12,'s^-1'), n=0.287, Ea=(244.321,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_linear;carbonyl_intra_H;radadd_intra] for rate rule [R7_linear;carbonyl_intra_H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic
Ea raised from 235.8 to 244.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction18',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['O=CCCC(=O)OO(22646)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CO(12)', 'CCC([O])O[O](10578)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['O(4)', 'O=CCCC1OO1(22629)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.30161e+09,'s^-1'), n=1.08, Ea=(189.501,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOJ]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['HO2(10)', 'O=C[CH]CC=O(18393)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(8.00406e+10,'s^-1'), n=0.563333, Ea=(124.683,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_HNd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[O]OC([O])CCC=O(18434)'],
    products = ['O=CCCC1OOO1(22631)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=COCC([O])O[O](22647)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    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 = ['[O]OC([O])CC=CO(22648)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    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 = ['O(4)', '[O]C([O])CCC=O(18653)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2711.41,'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
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['O(4)', '[O]O[CH]CCC=O(16180)'],
    products = ['[O]OC([O])CCC=O(18434)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/CsO;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '4002',
    isomers = [
        '[O]OC([O])CCC=O(18434)',
    ],
    reactants = [
        ('O2(S)(4921)', 'O=CCCC=O(5767)'),
        ('O2(2)', 'O=CCCC=O(5767)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4002',
    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,
)

