species(
    label = 'CCCCC([O])C(C)([O])OO(13487)',
    structure = SMILES('CCCCC([O])C(C)([O])OO'),
    E0 = (-238.897,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.93342,0.129172,-0.000120455,5.91598e-08,-1.18529e-11,-28517.9,44.0217], Tmin=(100,'K'), Tmax=(1186.89,'K')), NASAPolynomial(coeffs=[20.9866,0.051927,-2.28319e-05,4.32501e-09,-3.02675e-13,-33958.6,-70.481], Tmin=(1186.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-238.897,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(573.699,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CH3C(O)OOH(67)',
    structure = SMILES('CC(=O)OO'),
    E0 = (-367.861,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,367.717,367.721,367.767,1420.36],'cm^-1')),
        HinderedRotor(inertia=(0.00493127,'amu*angstrom^2'), symmetry=1, barrier=(7.05973,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00124622,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.712235,'amu*angstrom^2'), symmetry=1, barrier=(68.3461,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (76.0514,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3635.24,'J/mol'), sigma=(5.76225,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=567.82 K, Pc=43.11 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43748,0.0339384,-2.25467e-05,5.77205e-09,1.28452e-13,-44070.1,19.8194], Tmin=(298,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.64132,0.0217231,-1.11238e-05,2.75682e-09,-2.67754e-13,-45140.9,-1.61172], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(298,'K'), Tmax=(3000,'K'), E0=(-367.861,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), label="""CH3C(O)OOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CCCCC=O(1733)',
    structure = SMILES('CCCCC=O'),
    E0 = (-250.884,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000,198.883,199.064],'cm^-1')),
        HinderedRotor(inertia=(0.00426375,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.518882,'amu*angstrom^2'), symmetry=1, barrier=(14.5862,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.334975,'amu*angstrom^2'), symmetry=1, barrier=(9.40848,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00310926,'amu*angstrom^2'), symmetry=1, barrier=(9.40929,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.1323,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3428.95,'J/mol'), sigma=(5.98513,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=535.59 K, Pc=36.29 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.63555,0.0520732,-2.77334e-05,6.90636e-09,-6.84311e-13,-30090.2,22.3653], Tmin=(100,'K'), Tmax=(2214.2,'K')), NASAPolynomial(coeffs=[15.0687,0.0278058,-1.12935e-05,1.95647e-09,-1.25427e-13,-36038.9,-53.1197], Tmin=(2214.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-250.884,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)"""),
)

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 = 'CCCCC(=O)C(C)([O])OO(15871)',
    structure = SMILES('CCCCC(=O)C(C)([O])OO'),
    E0 = (-398.78,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,375,552.5,462.5,1710,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,180,180,180,939.91,1270.53,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.158378,'amu*angstrom^2'), symmetry=1, barrier=(3.64142,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158378,'amu*angstrom^2'), symmetry=1, barrier=(3.64142,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158378,'amu*angstrom^2'), symmetry=1, barrier=(3.64142,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158378,'amu*angstrom^2'), symmetry=1, barrier=(3.64142,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158378,'amu*angstrom^2'), symmetry=1, barrier=(3.64142,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158378,'amu*angstrom^2'), symmetry=1, barrier=(3.64142,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158378,'amu*angstrom^2'), symmetry=1, barrier=(3.64142,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158378,'amu*angstrom^2'), symmetry=1, barrier=(3.64142,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (161.176,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.44697,0.132647,-0.00013175,6.67565e-08,-1.3378e-11,-47722.4,44.5518], Tmin=(100,'K'), Tmax=(1212.47,'K')), NASAPolynomial(coeffs=[26.0453,0.0386479,-1.54579e-05,2.81349e-09,-1.93373e-13,-54631.5,-98.3961], Tmin=(1212.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-398.78,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(C=OCOJ)"""),
)

species(
    label = 'CCCC[CH][O](1728)',
    structure = SMILES('CCCC[CH][O]'),
    E0 = (78.0912,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,284.58,286.601,291.211,2078.87],'cm^-1')),
        HinderedRotor(inertia=(0.00200967,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.10398,'amu*angstrom^2'), symmetry=1, barrier=(6.1119,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103299,'amu*angstrom^2'), symmetry=1, barrier=(6.13902,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0993848,'amu*angstrom^2'), symmetry=1, barrier=(6.07184,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.1323,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.20776,0.0668884,-7.57546e-05,6.29928e-08,-2.32085e-11,9487.51,24.9863], Tmin=(100,'K'), Tmax=(767.626,'K')), NASAPolynomial(coeffs=[4.00991,0.045565,-2.09523e-05,3.99079e-09,-2.77682e-13,9255.35,13.4985], Tmin=(767.626,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(78.0912,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCsJOH)"""),
)

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 = 'CCCCC([O])C(=O)OO(15872)',
    structure = SMILES('CCCCC([O])C(=O)OO'),
    E0 = (-468.66,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,914.286,1028.57,1142.86,1257.14,1371.43,1485.71,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (147.149,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.879408,0.0910607,-4.80128e-05,-4.97858e-09,8.63295e-12,-56177,42.7738], Tmin=(100,'K'), Tmax=(1042.84,'K')), NASAPolynomial(coeffs=[21.6943,0.0361325,-1.45408e-05,2.73354e-09,-1.94504e-13,-62606.5,-75.3313], Tmin=(1042.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-468.66,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ)"""),
)

species(
    label = 'C[C]([O])OO(5646)',
    structure = SMILES('C[C]([O])OO'),
    E0 = (45.6545,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([360,370,350,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.204777,'amu*angstrom^2'), symmetry=1, barrier=(4.70822,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.203884,'amu*angstrom^2'), symmetry=1, barrier=(4.68769,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0414863,'amu*angstrom^2'), symmetry=1, barrier=(47.3212,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (76.0514,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.16949,0.0456319,-6.91049e-05,6.57388e-08,-2.5341e-11,5551.65,19.8558], Tmin=(100,'K'), Tmax=(783.975,'K')), NASAPolynomial(coeffs=[4.05265,0.0263061,-1.35357e-05,2.67394e-09,-1.88616e-13,5555,13.1335], Tmin=(783.975,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(45.6545,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(Cs_P)"""),
)

species(
    label = 'butyl_1(82)',
    structure = SMILES('[CH2]CCC'),
    E0 = (63.0573,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.0977402,'amu*angstrom^2'), symmetry=1, barrier=(2.24724,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0976865,'amu*angstrom^2'), symmetry=1, barrier=(2.246,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0977534,'amu*angstrom^2'), symmetry=1, barrier=(2.24754,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.1143,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.176,'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=[2.25388,0.0316763,2.89994e-06,-1.98049e-08,8.20503e-12,7652.64,17.2725], Tmin=(100,'K'), Tmax=(1050.57,'K')), NASAPolynomial(coeffs=[7.59591,0.0260842,-1.01719e-05,1.85189e-09,-1.28169e-13,5716.37,-12.6366], Tmin=(1050.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(63.0573,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), label="""butyl_1""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CC([O])(C=O)OO(5678)',
    structure = SMILES('CC([O])(C=O)OO'),
    E0 = (-270.932,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'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 = (105.069,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.551079,0.0624231,-3.72895e-05,-1.22107e-08,1.35225e-11,-32449.1,26.3777], Tmin=(100,'K'), Tmax=(936.963,'K')), NASAPolynomial(coeffs=[21.7548,0.00566095,-4.63377e-07,4.10332e-11,-6.89094e-15,-37904.4,-82.4452], Tmin=(936.963,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-270.932,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(C=OCOJ)"""),
)

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 = 'CCCCC([O])C(C)=O(12042)',
    structure = SMILES('CCCCC([O])C(C)=O'),
    E0 = (-255.683,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,375,552.5,462.5,1710,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.336434,0.0874519,-6.01861e-05,2.11851e-08,-3.0569e-12,-30589.3,38.8862], Tmin=(100,'K'), Tmax=(1590.32,'K')), NASAPolynomial(coeffs=[17.9131,0.0415503,-1.68914e-05,3.03582e-09,-2.03813e-13,-36393.8,-57.6239], Tmin=(1590.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-255.683,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(C=OCOJ)"""),
)

species(
    label = 'CCCC[C](O)C(C)([O])OO(15873)',
    structure = SMILES('CCCC[C](O)C(C)([O])OO'),
    E0 = (-292.63,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.07228,0.139557,-0.00015426,9.35484e-08,-2.32731e-11,-34981.5,44.155], Tmin=(100,'K'), Tmax=(966.129,'K')), NASAPolynomial(coeffs=[17.9013,0.0568618,-2.58699e-05,4.95466e-09,-3.48307e-13,-38841,-51.5177], Tmin=(966.129,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-292.63,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(C2CsJOH)"""),
)

species(
    label = 'CCCC[C]([O])C(C)(O)OO(15874)',
    structure = SMILES('CCCC[C]([O])C(C)(O)OO'),
    E0 = (-294.259,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.28929,0.147506,-0.000154326,8.08901e-08,-1.65402e-11,-35117.8,47.0409], Tmin=(100,'K'), Tmax=(1199.39,'K')), NASAPolynomial(coeffs=[30.6188,0.0344214,-1.28988e-05,2.27968e-09,-1.54746e-13,-43251.6,-122.711], Tmin=(1199.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-294.259,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

species(
    label = '[CH2]C(O)(OO)C([O])CCCC(15875)',
    structure = SMILES('[CH2]C(O)(OO)C([O])CCCC'),
    E0 = (-256.924,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.17418,0.141229,-0.000129807,5.09495e-08,-4.95864e-12,-30628,49.196], Tmin=(100,'K'), Tmax=(1006.28,'K')), NASAPolynomial(coeffs=[31.853,0.0318955,-1.14004e-05,2.0331e-09,-1.42037e-13,-39191.2,-127.531], Tmin=(1006.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-256.924,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(CC(C)OJ)"""),
)

species(
    label = 'CCC[CH]C(O)C(C)([O])OO(15876)',
    structure = SMILES('CCC[CH]C(O)C(C)([O])OO'),
    E0 = (-269.355,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1277.5,1000,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3615,1310,387.5,850,1000,200,800,900,1000,1100,1200,1300,1400,1500,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.00798,0.129215,-0.000122203,6.05895e-08,-1.21715e-11,-32177.2,46.977], Tmin=(100,'K'), Tmax=(1189.97,'K')), NASAPolynomial(coeffs=[21.8422,0.0490439,-2.11449e-05,3.97306e-09,-2.7699e-13,-37853.4,-72.2347], Tmin=(1189.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-269.355,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCO) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CCCCC([O])C(C)(O)O[O](15877)',
    structure = SMILES('CCCCC([O])C(C)(O)O[O]'),
    E0 = (-318.882,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.81861,0.134618,-0.000120358,4.64894e-08,-4.37954e-12,-38093.7,46.6831], Tmin=(100,'K'), Tmax=(1005.9,'K')), NASAPolynomial(coeffs=[29.302,0.0345154,-1.22826e-05,2.16544e-09,-1.49502e-13,-45953.4,-115.417], Tmin=(1005.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-318.882,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(573.699,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C([O])(OO)C(O)CCCC(15878)',
    structure = SMILES('[CH2]C([O])(OO)C(O)CCCC'),
    E0 = (-255.295,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,180,180,180,180,773.313,1430.3,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.154836,'amu*angstrom^2'), symmetry=1, barrier=(3.55998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154836,'amu*angstrom^2'), symmetry=1, barrier=(3.55998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154836,'amu*angstrom^2'), symmetry=1, barrier=(3.55998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154836,'amu*angstrom^2'), symmetry=1, barrier=(3.55998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154836,'amu*angstrom^2'), symmetry=1, barrier=(3.55998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154836,'amu*angstrom^2'), symmetry=1, barrier=(3.55998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154836,'amu*angstrom^2'), symmetry=1, barrier=(3.55998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154836,'amu*angstrom^2'), symmetry=1, barrier=(3.55998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154836,'amu*angstrom^2'), symmetry=1, barrier=(3.55998,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.12346,0.135374,-0.000137532,7.40602e-08,-1.61808e-11,-30484.9,46.8961], Tmin=(100,'K'), Tmax=(1098.57,'K')), NASAPolynomial(coeffs=[21.008,0.0511506,-2.2532e-05,4.27291e-09,-2.9945e-13,-35567.2,-66.8742], Tmin=(1098.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-255.295,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(CJCOOH)"""),
)

species(
    label = 'CCC[CH]C([O])C(C)(O)OO(15879)',
    structure = SMILES('CCC[CH]C([O])C(C)(O)OO'),
    E0 = (-270.985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1277.5,1000,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3615,1310,387.5,850,1000,180,180,180,180,848.319,1345.88,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.156046,'amu*angstrom^2'), symmetry=1, barrier=(3.5878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156046,'amu*angstrom^2'), symmetry=1, barrier=(3.5878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156046,'amu*angstrom^2'), symmetry=1, barrier=(3.5878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156046,'amu*angstrom^2'), symmetry=1, barrier=(3.5878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156046,'amu*angstrom^2'), symmetry=1, barrier=(3.5878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156046,'amu*angstrom^2'), symmetry=1, barrier=(3.5878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156046,'amu*angstrom^2'), symmetry=1, barrier=(3.5878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156046,'amu*angstrom^2'), symmetry=1, barrier=(3.5878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156046,'amu*angstrom^2'), symmetry=1, barrier=(3.5878,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.88541,0.132961,-0.000106888,2.74922e-08,3.31415e-12,-32327.6,48.6607], Tmin=(100,'K'), Tmax=(987.539,'K')), NASAPolynomial(coeffs=[31.527,0.0317494,-1.11393e-05,1.99852e-09,-1.41535e-13,-40985.8,-126.352], Tmin=(987.539,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-270.985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCO) + radical(CC(C)OJ)"""),
)

species(
    label = 'CC[CH]CC(O)C(C)([O])OO(15880)',
    structure = SMILES('CC[CH]CC(O)C(C)([O])OO'),
    E0 = (-274.799,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1277.5,1000,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3615,1310,387.5,850,1000,180,180,180,180,716.156,1495.36,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.153885,'amu*angstrom^2'), symmetry=1, barrier=(3.53811,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153885,'amu*angstrom^2'), symmetry=1, barrier=(3.53811,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153885,'amu*angstrom^2'), symmetry=1, barrier=(3.53811,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153885,'amu*angstrom^2'), symmetry=1, barrier=(3.53811,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153885,'amu*angstrom^2'), symmetry=1, barrier=(3.53811,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153885,'amu*angstrom^2'), symmetry=1, barrier=(3.53811,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153885,'amu*angstrom^2'), symmetry=1, barrier=(3.53811,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153885,'amu*angstrom^2'), symmetry=1, barrier=(3.53811,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153885,'amu*angstrom^2'), symmetry=1, barrier=(3.53811,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.61616,0.13067,-0.000138672,8.38348e-08,-2.12411e-11,-32854.5,45.6611], Tmin=(100,'K'), Tmax=(940.2,'K')), NASAPolynomial(coeffs=[14.686,0.0613132,-2.8018e-05,5.37288e-09,-3.77785e-13,-35919.9,-31.9819], Tmin=(940.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-274.799,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CCCCC(O)C(C)([O])O[O](15881)',
    structure = SMILES('CCCCC(O)C(C)([O])O[O]'),
    E0 = (-317.253,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.7613,0.128663,-0.00012765,6.89565e-08,-1.53058e-11,-37950.8,44.3612], Tmin=(100,'K'), Tmax=(1075.52,'K')), NASAPolynomial(coeffs=[18.3056,0.0540329,-2.35676e-05,4.44189e-09,-3.0998e-13,-42267.3,-53.9111], Tmin=(1075.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-317.253,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(573.699,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CC[CH]CC([O])C(C)(O)OO(15882)',
    structure = SMILES('CC[CH]CC([O])C(C)(O)OO'),
    E0 = (-276.429,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.79587,0.138218,-0.000137493,6.97289e-08,-1.39397e-11,-32992.5,48.4104], Tmin=(100,'K'), Tmax=(1218.68,'K')), NASAPolynomial(coeffs=[27.5512,0.0386108,-1.48907e-05,2.66003e-09,-1.81021e-13,-40389.1,-103.998], Tmin=(1218.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-276.429,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(RCCJCC)"""),
)

species(
    label = 'C[CH]CCC(O)C(C)([O])OO(15883)',
    structure = SMILES('C[CH]CCC(O)C(C)([O])OO'),
    E0 = (-274.811,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.68617,0.130666,-0.000135521,7.86268e-08,-1.89756e-11,-32852,46.0785], Tmin=(100,'K'), Tmax=(987.709,'K')), NASAPolynomial(coeffs=[16.0354,0.0588974,-2.65282e-05,5.06039e-09,-3.55043e-13,-36352.8,-39.1987], Tmin=(987.709,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-274.811,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(RCCJC)"""),
)

species(
    label = '[CH2]CCCC(O)C(C)([O])OO(15884)',
    structure = SMILES('[CH2]CCCC(O)C(C)([O])OO'),
    E0 = (-264.011,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.96386,0.132706,-0.000132393,7.05202e-08,-1.53383e-11,-31539.7,46.1154], Tmin=(100,'K'), Tmax=(1098.98,'K')), NASAPolynomial(coeffs=[19.9501,0.0529436,-2.35234e-05,4.4762e-09,-3.14155e-13,-36356.2,-61.6748], Tmin=(1098.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-264.011,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(RCCJ)"""),
)

species(
    label = 'C[CH]CCC([O])C(C)(O)OO(15885)',
    structure = SMILES('C[CH]CCC([O])C(C)(O)OO'),
    E0 = (-276.441,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.99614,0.139656,-0.000138968,7.00011e-08,-1.382e-11,-32984.2,49.3015], Tmin=(100,'K'), Tmax=(1238.48,'K')), NASAPolynomial(coeffs=[29.1514,0.035826,-1.32125e-05,2.30732e-09,-1.55213e-13,-40947,-112.667], Tmin=(1238.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-276.441,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(RCCJC)"""),
)

species(
    label = '[CH2]CCCC([O])C(C)(O)OO(15886)',
    structure = SMILES('[CH2]CCCC([O])C(C)(O)OO'),
    E0 = (-265.641,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.08051,0.139339,-0.000127382,5.09006e-08,-5.58728e-12,-31679.9,48.6516], Tmin=(100,'K'), Tmax=(1020.98,'K')), NASAPolynomial(coeffs=[31.0552,0.0332516,-1.21422e-05,2.17781e-09,-1.51909e-13,-40091.3,-123.799], Tmin=(1020.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-265.641,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'CCCCC(=O)C(C)(O)OO(15887)',
    structure = SMILES('CCCCC(=O)C(C)(O)OO'),
    E0 = (-642.513,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.84019,0.137323,-0.000133849,6.59227e-08,-1.27747e-11,-77019.2,45.1851], Tmin=(100,'K'), Tmax=(1256.65,'K')), NASAPolynomial(coeffs=[28.5738,0.0373302,-1.4492e-05,2.60264e-09,-1.7769e-13,-84914.5,-113.546], Tmin=(1256.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-642.513,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs)"""),
)

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 = 'CCCCC([O])C([O])OO(15888)',
    structure = SMILES('CCCCC([O])C([O])OO'),
    E0 = (-196.823,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (148.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.768514,0.114216,-0.000128685,8.84493e-08,-2.62739e-11,-23508.9,40.8911], Tmin=(100,'K'), Tmax=(798.902,'K')), NASAPolynomial(coeffs=[9.76607,0.0614705,-2.96497e-05,5.80593e-09,-4.12152e-13,-25192.1,-7.56689], Tmin=(798.902,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-196.823,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCOJ)"""),
)

species(
    label = 'CCCC([O])C(C)([O])OO(15889)',
    structure = SMILES('CCCC([O])C(C)([O])OO'),
    E0 = (-215.116,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,180,180,180,180,762.193,1441.21,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.154226,'amu*angstrom^2'), symmetry=1, barrier=(3.54597,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154226,'amu*angstrom^2'), symmetry=1, barrier=(3.54597,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154226,'amu*angstrom^2'), symmetry=1, barrier=(3.54597,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154226,'amu*angstrom^2'), symmetry=1, barrier=(3.54597,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154226,'amu*angstrom^2'), symmetry=1, barrier=(3.54597,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154226,'amu*angstrom^2'), symmetry=1, barrier=(3.54597,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154226,'amu*angstrom^2'), symmetry=1, barrier=(3.54597,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (148.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.33092,0.114902,-0.000108369,5.33151e-08,-1.06294e-11,-25678.7,39.6139], Tmin=(100,'K'), Tmax=(1197.51,'K')), NASAPolynomial(coeffs=[20.0082,0.0436231,-1.90849e-05,3.60945e-09,-2.52485e-13,-30789.4,-67.1815], Tmin=(1197.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-215.116,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CCCCC([O])C1(C)OO1(15890)',
    structure = SMILES('CCCCC([O])C1(C)OO1'),
    E0 = (-148.181,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (145.176,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.60665,0.0942958,-2.53959e-06,-8.83417e-08,4.808e-11,-17593.3,38.3636], Tmin=(100,'K'), Tmax=(921.717,'K')), NASAPolynomial(coeffs=[33.2286,0.018576,-2.10946e-06,1.64057e-10,-1.56802e-14,-27220.1,-144.244], Tmin=(921.717,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-148.181,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'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-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(dioxirane) + radical(CC(C)OJ)"""),
)

species(
    label = 'CCCCC1OOC1(C)[O](15891)',
    structure = SMILES('CCCCC1OOC1(C)[O]'),
    E0 = (-140.075,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (145.176,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.10233,0.101929,-7.57116e-05,2.86548e-08,-4.40491e-12,-16655.2,34.3436], Tmin=(100,'K'), Tmax=(1518.33,'K')), NASAPolynomial(coeffs=[21.1434,0.0433223,-1.78113e-05,3.23156e-09,-2.18783e-13,-23410.4,-82.2688], Tmin=(1518.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-140.075,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'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-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(12dioxetane) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CCCCC1OOC1(C)OO(13491)',
    structure = SMILES('CCCCC1OOC1(C)OO'),
    E0 = (-300.56,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (162.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.42957,0.122161,-8.26769e-05,1.08948e-08,6.73761e-12,-35900.7,38.5874], Tmin=(100,'K'), Tmax=(1017.61,'K')), NASAPolynomial(coeffs=[28.4979,0.0382856,-1.46044e-05,2.69941e-09,-1.91771e-13,-44146.8,-120.749], Tmin=(1017.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-300.56,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(577.856,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(12dioxetane)"""),
)

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 = 'CCCCC([O])[C](C)OO(15892)',
    structure = SMILES('CCCCC([O])[C](C)OO'),
    E0 = (-71.8207,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,360,370,350,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'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),
        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 = (146.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.957948,0.11709,-0.000117232,6.96671e-08,-1.78891e-11,-8466.34,39.7424], Tmin=(100,'K'), Tmax=(914.696,'K')), NASAPolynomial(coeffs=[11.2833,0.063558,-2.9444e-05,5.68291e-09,-4.01016e-13,-10705.7,-18.223], Tmin=(914.696,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.8207,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOOH) + radical(CC(C)OJ)"""),
)

species(
    label = 'CCCC[CH]C(C)([O])OO(10177)',
    structure = SMILES('CCCC[CH]C(C)([O])OO'),
    E0 = (-96.3721,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3025,407.5,1350,352.5,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,180,180,180,760.755,1444.06,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.154449,'amu*angstrom^2'), symmetry=1, barrier=(3.55108,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154449,'amu*angstrom^2'), symmetry=1, barrier=(3.55108,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154449,'amu*angstrom^2'), symmetry=1, barrier=(3.55108,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154449,'amu*angstrom^2'), symmetry=1, barrier=(3.55108,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154449,'amu*angstrom^2'), symmetry=1, barrier=(3.55108,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154449,'amu*angstrom^2'), symmetry=1, barrier=(3.55108,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154449,'amu*angstrom^2'), symmetry=1, barrier=(3.55108,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154449,'amu*angstrom^2'), symmetry=1, barrier=(3.55108,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.26025,0.116642,-0.000104343,5.00788e-08,-9.96555e-12,-11402.4,41.7447], Tmin=(100,'K'), Tmax=(1181.27,'K')), NASAPolynomial(coeffs=[17.5343,0.0529996,-2.35289e-05,4.46993e-09,-3.13003e-13,-15842.6,-52.0588], Tmin=(1181.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-96.3721,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCOOH) + radical(CC(C)(O)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 = (-238.897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-115.546,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-238.897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-238.897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-149.143,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-179.842,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-158.281,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-73.2263,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-163.616,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-100.219,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-163.793,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-133.255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-171.615,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-186.886,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-190.701,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-180.114,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-213.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-213.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-145.384,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-159.191,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-131.996,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (123.746,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-175.496,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (223.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (204.746,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-116.427,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-108.215,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (-230.612,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (171.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (146.633,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['CH3C(O)OOH(67)', 'CCCCC=O(1733)'],
    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 = ['H(3)', 'CCCCC(=O)C(C)([O])OO(15871)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(0.0366254,'m^3/(mol*s)'), n=1.743, Ea=(71.4418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsCs_O;YJ] for rate rule [CO-CsCs_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['CH3C(O)OOH(67)', 'CCCC[CH][O](1728)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(31600,'m^3/(mol*s)'), n=0, Ea=(50.8735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from 48.2 to 50.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH3(17)', 'CCCCC([O])C(=O)OO(15872)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.16e+10,'cm^3/(mol*s)'), n=0, Ea=(93.5755,'kJ/mol'), T0=(1,'K'), Tmin=(413,'K'), Tmax=(563,'K'), comment="""Estimated using an average for rate rule [CO-NdNd_O;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from 90.4 to 93.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction5',
    reactants = ['CCCCC=O(1733)', 'C[C]([O])OO(5646)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0201871,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['butyl_1(82)', 'CC([O])(C=O)OO(5678)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS6',
    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-CsH_O;CsJ-CsHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['HO2(10)', 'CCCCC([O])C(C)=O(12042)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 2767 used for CO-CsCs_O;OJ-O2s
Exact match found for rate rule [CO-CsCs_O;OJ-O2s]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['CCCC[C](O)C(C)([O])OO(15873)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.56178e+08,'s^-1'), n=1.25272, Ea=(165.67,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cs2] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cs2]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['CCCC[C]([O])C(C)(O)OO(15874)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(111914,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['[CH2]C(O)(OO)C([O])CCCC(15875)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(62433.6,'s^-1'), n=2.54422, Ea=(138.678,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;O_rad_out;Cs_H_out] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CCC[CH]C(O)C(C)([O])OO(15876)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['CCCCC([O])C(C)(O)O[O](15877)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(94.0113,'s^-1'), n=2.81534, Ea=(105.641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] for rate rule [R4H_SSS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C([O])(OO)C(O)CCCC(15878)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(8.6e-09,'s^-1'), n=5.55, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4H_SSS;C_rad_out_2H;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CCC[CH]C([O])C(C)(O)OO(15879)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['CC[CH]CC(O)C(C)([O])OO(15880)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['CCCCC(O)C(C)([O])O[O](15881)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.37227e+06,'s^-1'), n=1.56745, Ea=(58.7826,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;O_rad_out;XH_out] for rate rule [R5H_SSSS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['CC[CH]CC([O])C(C)(O)OO(15882)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(8e+10,'s^-1'), n=0, Ea=(25.7316,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1000,'K'), comment="""Estimated using template [R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_CCC;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['C[CH]CCC(O)C(C)([O])OO(15883)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(8e+10,'s^-1'), n=0, Ea=(25.7316,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1000,'K'), comment="""From training reaction 307 used for R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['[CH2]CCCC(O)C(C)([O])OO(15884)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['C[CH]CCC([O])C(C)(O)OO(15885)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.12e+09,'s^-1'), n=0, Ea=(79.7052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 141 used for R6H_SSSSS;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R6H_SSSSS;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['[CH2]CCCC([O])C(C)(O)OO(15886)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(5.85e+08,'s^-1'), n=0, Ea=(106.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 143 used for R7H;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R7H;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CCCC[CH][O](1728)', 'C[C]([O])OO(5646)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['CCCCC(=O)C(C)(O)OO(15887)'],
    transitionState = 'TS23',
    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 = 'reaction24',
    reactants = ['CH2(S)(23)', 'CCCCC([O])C([O])OO(15888)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['CH2(S)(23)', 'CCCC([O])C(C)([O])OO(15889)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS25',
    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 = 'reaction26',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['OH(5)', 'CCCCC([O])C1(C)OO1(15890)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2.8375e+15,'s^-1'), n=-0.6875, Ea=(122.469,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO_S;Y_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['OH(5)', 'CCCCC1OOC1(C)[O](15891)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(3.11355e+11,'s^-1'), n=0, Ea=(130.682,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3OO_SS;Y_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction28',
    reactants = ['CCCCC([O])C(C)([O])OO(13487)'],
    products = ['CCCCC1OOC1(C)OO(13491)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['O(4)', 'CCCCC([O])[C](C)OO(15892)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS29',
    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/NDMustO;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction30',
    reactants = ['O(4)', 'CCCC[CH]C(C)([O])OO(10177)'],
    products = ['CCCCC([O])C(C)([O])OO(13487)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/NonDeC;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '2865',
    isomers = [
        'CCCCC([O])C(C)([O])OO(13487)',
    ],
    reactants = [
        ('CH3C(O)OOH(67)', 'CCCCC=O(1733)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '2865',
    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,
)

