species(
    label = 'C[CH]CCC(CC)OO[O](4574)',
    structure = SMILES('C[CH]CCC(CC)OO[O]'),
    E0 = (65.8178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,180,180,440.84,705.381,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.156053,'amu*angstrom^2'), symmetry=1, barrier=(3.58798,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156053,'amu*angstrom^2'), symmetry=1, barrier=(3.58798,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156053,'amu*angstrom^2'), symmetry=1, barrier=(3.58798,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156053,'amu*angstrom^2'), symmetry=1, barrier=(3.58798,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156053,'amu*angstrom^2'), symmetry=1, barrier=(3.58798,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156053,'amu*angstrom^2'), symmetry=1, barrier=(3.58798,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156053,'amu*angstrom^2'), symmetry=1, barrier=(3.58798,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156053,'amu*angstrom^2'), symmetry=1, barrier=(3.58798,'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=[-0.586342,0.103367,-8.58264e-05,4.05768e-08,-8.23622e-12,8079.04,43.5336], Tmin=(100,'K'), Tmax=(1137.17,'K')), NASAPolynomial(coeffs=[12.6592,0.0567748,-2.43672e-05,4.5455e-09,-3.14804e-13,5066.62,-22.0707], Tmin=(1137.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(65.8178,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(ROOJ)"""),
)

species(
    label = 'O2(2)(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 = 'S(154)(153)',
    structure = SMILES('CCC1CCC(C)O1'),
    E0 = (-295.189,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (114.185,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3787.94,'J/mol'), sigma=(6.80789,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=591.67 K, Pc=27.24 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.782038,0.0495949,5.96274e-05,-1.12375e-07,4.77242e-11,-35367.6,24.4172], Tmin=(100,'K'), Tmax=(926.397,'K')), NASAPolynomial(coeffs=[15.6964,0.0393408,-1.14367e-05,1.85392e-09,-1.26957e-13,-40454.3,-58.9353], Tmin=(926.397,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-295.189,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(519.654,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran)"""),
)

species(
    label = 'H(3)(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CC=CCC(CC)OO[O](9045)',
    structure = SMILES('CC=CCC(CC)OO[O]'),
    E0 = (-13.0916,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,180,180,180,1600,1662.76,2839.47,3200],'cm^-1')),
        HinderedRotor(inertia=(0.153096,'amu*angstrom^2'), symmetry=1, barrier=(3.51998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153096,'amu*angstrom^2'), symmetry=1, barrier=(3.51998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153096,'amu*angstrom^2'), symmetry=1, barrier=(3.51998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153096,'amu*angstrom^2'), symmetry=1, barrier=(3.51998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153096,'amu*angstrom^2'), symmetry=1, barrier=(3.51998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153096,'amu*angstrom^2'), symmetry=1, barrier=(3.51998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153096,'amu*angstrom^2'), symmetry=1, barrier=(3.51998,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (145.176,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.871802,0.100816,-7.96122e-05,3.31748e-08,-5.6783e-12,-1394.17,41.8547], Tmin=(100,'K'), Tmax=(1368.01,'K')), NASAPolynomial(coeffs=[18.2149,0.0450078,-1.84193e-05,3.35398e-09,-2.28653e-13,-6616.35,-56.2086], Tmin=(1368.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-13.0916,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(ROOJ)"""),
)

species(
    label = 'C=CCCC(CC)OO[O](9046)',
    structure = SMILES('C=CCCC(CC)OO[O]'),
    E0 = (-0.846224,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,443.981,695.157,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.156002,'amu*angstrom^2'), symmetry=1, barrier=(3.58678,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156002,'amu*angstrom^2'), symmetry=1, barrier=(3.58678,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156002,'amu*angstrom^2'), symmetry=1, barrier=(3.58678,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156002,'amu*angstrom^2'), symmetry=1, barrier=(3.58678,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156002,'amu*angstrom^2'), symmetry=1, barrier=(3.58678,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156002,'amu*angstrom^2'), symmetry=1, barrier=(3.58678,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156002,'amu*angstrom^2'), symmetry=1, barrier=(3.58678,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (145.176,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.09623,0.102613,-8.17086e-05,3.39641e-08,-5.73673e-12,89.3751,43.1035], Tmin=(100,'K'), Tmax=(1398.16,'K')), NASAPolynomial(coeffs=[20.0432,0.0421347,-1.68253e-05,3.02652e-09,-2.04879e-13,-5821.87,-65.967], Tmin=(1398.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-0.846224,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(ROOJ)"""),
)

species(
    label = 'C3H6(83)(82)',
    structure = SMILES('C=CC'),
    E0 = (5.9763,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.497558,'amu*angstrom^2'), symmetry=1, barrier=(11.4398,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'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=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,749.325,9.54025], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,-487.138,-4.54468], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.9763,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""C3H6""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C(CC)OO[O](9047)',
    structure = SMILES('[CH2]C(CC)OO[O]'),
    E0 = (156.675,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.575254,0.0675313,-5.86483e-05,2.65599e-08,-4.80758e-12,18973.4,31.8894], Tmin=(100,'K'), Tmax=(1330.72,'K')), NASAPolynomial(coeffs=[15.3356,0.023163,-8.63537e-06,1.50407e-09,-1.00339e-13,15045.1,-43.5376], Tmin=(1330.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.675,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'CC[CH]CC(CC)OO[O](9048)',
    structure = SMILES('CC[CH]CC(CC)OO[O]'),
    E0 = (65.8298,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,180,180,510.029,639.736,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.157402,'amu*angstrom^2'), symmetry=1, barrier=(3.61897,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157402,'amu*angstrom^2'), symmetry=1, barrier=(3.61897,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157402,'amu*angstrom^2'), symmetry=1, barrier=(3.61897,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157402,'amu*angstrom^2'), symmetry=1, barrier=(3.61897,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157402,'amu*angstrom^2'), symmetry=1, barrier=(3.61897,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157402,'amu*angstrom^2'), symmetry=1, barrier=(3.61897,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157402,'amu*angstrom^2'), symmetry=1, barrier=(3.61897,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157402,'amu*angstrom^2'), symmetry=1, barrier=(3.61897,'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=[-0.45939,0.102686,-8.655e-05,4.26355e-08,-9.16995e-12,8074.21,42.9134], Tmin=(100,'K'), Tmax=(1068.17,'K')), NASAPolynomial(coeffs=[11.0324,0.0596523,-2.61188e-05,4.91906e-09,-3.42561e-13,5619.18,-13.2856], Tmin=(1068.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(65.8298,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(ROOJ)"""),
)

species(
    label = '[CH2]CCCC(CC)OO[O](9049)',
    structure = SMILES('[CH2]CCCC(CC)OO[O]'),
    E0 = (76.6179,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,441.33,696.546,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'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=[-1.01843,0.107141,-8.83291e-05,3.91503e-08,-7.18749e-12,9398.16,44.1297], Tmin=(100,'K'), Tmax=(1275.51,'K')), NASAPolynomial(coeffs=[17.3116,0.0496579,-2.07296e-05,3.81842e-09,-2.62477e-13,4722.11,-48.7628], Tmin=(1275.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.6179,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(RCCJ)"""),
)

species(
    label = 'CCC[CH]C(CC)OO[O](9050)',
    structure = SMILES('CCC[CH]C(CC)OO[O]'),
    E0 = (71.7865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,180,180,489.162,650.561,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'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=[-0.930356,0.10725,-8.96573e-05,4.07638e-08,-7.73256e-12,8812.25,44.3327], Tmin=(100,'K'), Tmax=(1231.42,'K')), NASAPolynomial(coeffs=[16.2065,0.0515846,-2.18511e-05,4.05493e-09,-2.8001e-13,4591.71,-41.9101], Tmin=(1231.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(71.7865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'C[CH]CC[C](CC)OOO(9051)',
    structure = SMILES('C[CH]CC[C](CC)OOO'),
    E0 = (100.437,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.592917,0.108386,-0.000100988,5.74638e-08,-1.44562e-11,12238.9,42.9251], Tmin=(100,'K'), Tmax=(921.949,'K')), NASAPolynomial(coeffs=[9.5662,0.0643091,-2.92736e-05,5.60579e-09,-3.93897e-13,10365.6,-5.26106], Tmin=(921.949,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(100.437,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOO) + radical(RCCJC)"""),
)

species(
    label = 'CCCC[C](CC)OO[O](9052)',
    structure = SMILES('CCCC[C](CC)OO[O]'),
    E0 = (57.9949,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.584285,0.105467,-9.02221e-05,4.43984e-08,-9.45791e-12,7136.36,40.9024], Tmin=(100,'K'), Tmax=(1082.13,'K')), NASAPolynomial(coeffs=[11.9098,0.0592836,-2.62042e-05,4.95871e-09,-3.46278e-13,4432.33,-20.3603], Tmin=(1082.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(57.9949,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(C2CsJOO)"""),
)

species(
    label = 'C[CH]C[CH]C(CC)OOO(9053)',
    structure = SMILES('C[CH]C[CH]C(CC)OOO'),
    E0 = (114.228,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3050,390,425,1340,1360,335,370,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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=[-0.748158,0.108031,-9.34749e-05,4.55241e-08,-9.46246e-12,13906.4,45.6638], Tmin=(100,'K'), Tmax=(1115.78,'K')), NASAPolynomial(coeffs=[13.4015,0.0573057,-2.52835e-05,4.78104e-09,-3.33757e-13,10748.8,-24.1507], Tmin=(1115.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(114.228,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(CCJCOOH)"""),
)

species(
    label = 'C[CH]CCC([CH]C)OOO(9054)',
    structure = SMILES('C[CH]CCC([CH]C)OOO'),
    E0 = (114.228,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3050,390,425,1340,1360,335,370,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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=[-0.748166,0.108031,-9.34751e-05,4.55243e-08,-9.46253e-12,13906.4,45.6638], Tmin=(100,'K'), Tmax=(1115.77,'K')), NASAPolynomial(coeffs=[13.4015,0.0573058,-2.52836e-05,4.78105e-09,-3.33757e-13,10748.8,-24.1505], Tmin=(1115.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(114.228,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCOOH) + radical(RCCJC)"""),
)

species(
    label = 'C[CH]C(CCCC)OO[O](9055)',
    structure = SMILES('C[CH]C(CCCC)OO[O]'),
    E0 = (71.7865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,180,180,489.162,650.561,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156824,'amu*angstrom^2'), symmetry=1, barrier=(3.60569,'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=[-0.930356,0.10725,-8.96573e-05,4.07638e-08,-7.73256e-12,8812.25,44.3327], Tmin=(100,'K'), Tmax=(1231.42,'K')), NASAPolynomial(coeffs=[16.2065,0.0515846,-2.18511e-05,4.05493e-09,-2.8001e-13,4591.71,-41.9101], Tmin=(1231.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(71.7865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCJCOOH)"""),
)

species(
    label = 'C[CH][CH]CC(CC)OOO(9056)',
    structure = SMILES('C[CH][CH]CC(CC)OOO'),
    E0 = (108.271,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3050,390,425,1340,1360,335,370,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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=[-0.490938,0.105885,-9.83308e-05,5.70579e-08,-1.4763e-11,13177.7,45.0174], Tmin=(100,'K'), Tmax=(895.825,'K')), NASAPolynomial(coeffs=[8.76779,0.0645454,-2.91127e-05,5.54849e-09,-3.88728e-13,11518.7,1.36756], Tmin=(895.825,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(108.271,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]CC(CC[CH]C)OOO(9057)',
    structure = SMILES('[CH2]CC(CC[CH]C)OOO'),
    E0 = (119.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.794445,0.107484,-9.08523e-05,4.25194e-08,-8.42828e-12,14490.4,45.3069], Tmin=(100,'K'), Tmax=(1170.08,'K')), NASAPolynomial(coeffs=[14.4091,0.0555094,-2.42226e-05,4.55631e-09,-3.17043e-13,10932.5,-30.4296], Tmin=(1170.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.059,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(RCCJC)"""),
)

species(
    label = '[CH2]CC(CCCC)OO[O](9058)',
    structure = SMILES('[CH2]CC(CCCC)OO[O]'),
    E0 = (76.6179,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,441.33,696.546,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155906,'amu*angstrom^2'), symmetry=1, barrier=(3.5846,'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=[-1.01843,0.107141,-8.8329e-05,3.91503e-08,-7.18749e-12,9398.16,44.1297], Tmin=(100,'K'), Tmax=(1275.51,'K')), NASAPolynomial(coeffs=[17.3116,0.0496579,-2.07296e-05,3.81842e-09,-2.62477e-13,4722.11,-48.7628], Tmin=(1275.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.6179,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(ROOJ)"""),
)

species(
    label = '[CH2][CH]CCC(CC)OOO(9059)',
    structure = SMILES('[CH2][CH]CCC(CC)OOO'),
    E0 = (119.059,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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=[-0.794447,0.107484,-9.08523e-05,4.25195e-08,-8.42829e-12,14490.4,45.3069], Tmin=(100,'K'), Tmax=(1170.07,'K')), NASAPolynomial(coeffs=[14.4091,0.0555094,-2.42226e-05,4.55631e-09,-3.17043e-13,10932.5,-30.4295], Tmin=(1170.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.059,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'C[CH]CCC([O])CC(4022)',
    structure = SMILES('C[CH]CCC([O])CC'),
    E0 = (36.6919,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1066.67,1333.33,1600],'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 = 3,
    opticalIsomers = 1,
    molecularWeight = (114.185,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.400972,0.0820576,-5.43586e-05,1.96555e-08,-3.12067e-12,4539.58,34.1478], Tmin=(100,'K'), Tmax=(1363.32,'K')), NASAPolynomial(coeffs=[10.1825,0.0533583,-2.27818e-05,4.21424e-09,-2.89084e-13,1872.53,-16.0738], Tmin=(1363.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(36.6919,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(RCCJC)"""),
)

species(
    label = 'C[CH]CC[CH]CC(1014)',
    structure = SMILES('C[CH]CC[CH]CC'),
    E0 = (173.26,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3000,3050,390,425,1340,1360,335,370,203.865,325.491,1202.2,3311.12],'cm^-1')),
        HinderedRotor(inertia=(0.0513151,'amu*angstrom^2'), symmetry=1, barrier=(1.45384,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0513151,'amu*angstrom^2'), symmetry=1, barrier=(1.45384,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0513151,'amu*angstrom^2'), symmetry=1, barrier=(1.45384,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0513151,'amu*angstrom^2'), symmetry=1, barrier=(1.45384,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0513151,'amu*angstrom^2'), symmetry=1, barrier=(1.45384,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0513151,'amu*angstrom^2'), symmetry=1, barrier=(1.45384,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.89221,0.0617409,-2.69497e-05,4.81548e-09,-2.88367e-13,20898.4,29.1332], Tmin=(100,'K'), Tmax=(2576.4,'K')), NASAPolynomial(coeffs=[33.3006,0.0215355,-8.52417e-06,1.33695e-09,-7.59304e-14,1874.09,-157.631], Tmin=(2576.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(173.26,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(RCCJC)"""),
)

species(
    label = '[O]O[O](4614)',
    structure = SMILES('[O]O[O]'),
    E0 = (192.544,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([767.866,3898.78,3898.78],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (47.9982,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3633.48,'J/mol'), sigma=(5.77645,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=567.54 K, Pc=42.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4747,0.0046895,-6.33891e-06,3.99272e-09,-7.67843e-13,23182.7,11.3223], Tmin=(100,'K'), Tmax=(1873.29,'K')), NASAPolynomial(coeffs=[2.72453,0.000671697,1.37806e-06,-3.54977e-10,2.60903e-14,24449.8,18.0441], Tmin=(1873.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.544,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + radical(ROOJ) + radical(ROOJ)"""),
)

species(
    label = '[CH2]C[CH]C(1012)',
    structure = SMILES('[CH2]C[CH]C'),
    E0 = (255.669,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,2031.24],'cm^-1')),
        HinderedRotor(inertia=(0.244974,'amu*angstrom^2'), symmetry=1, barrier=(5.63244,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00192352,'amu*angstrom^2'), symmetry=1, barrier=(5.63177,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.244928,'amu*angstrom^2'), symmetry=1, barrier=(5.63137,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.98997,0.0287412,-9.51469e-06,4.19232e-10,1.90526e-13,30780.1,16.8971], Tmin=(100,'K'), Tmax=(2154.56,'K')), NASAPolynomial(coeffs=[12.4231,0.0182241,-7.06316e-06,1.16769e-09,-7.11818e-14,25091.4,-39.6212], Tmin=(2154.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(255.669,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'CC[CH]OO[O](8440)',
    structure = SMILES('CC[CH]OO[O]'),
    E0 = (166.583,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1000,1200,1400,1600],'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 = 3,
    opticalIsomers = 1,
    molecularWeight = (90.0779,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.65906,0.0502702,-4.35149e-05,2.06569e-08,-4.0624e-12,20120.5,24.3239], Tmin=(100,'K'), Tmax=(1200.25,'K')), NASAPolynomial(coeffs=[9.8465,0.0229847,-9.41556e-06,1.71699e-09,-1.17463e-13,18155.1,-16.6703], Tmin=(1200.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.583,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCsJOO)"""),
)

species(
    label = 'C3H6(T)(1015)',
    structure = SMILES('[CH2][CH]C'),
    E0 = (284.865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5],'cm^-1')),
        HinderedRotor(inertia=(0.238389,'amu*angstrom^2'), symmetry=1, barrier=(5.48103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00909639,'amu*angstrom^2'), symmetry=1, barrier=(22.1005,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.93778,0.0190991,4.26842e-06,-1.44873e-08,5.74941e-12,34303.2,12.9695], Tmin=(100,'K'), Tmax=(1046.81,'K')), NASAPolynomial(coeffs=[5.93909,0.0171892,-6.69152e-06,1.21546e-09,-8.39795e-14,33151.2,-4.14888], Tmin=(1046.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(284.865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""C3H6(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CC=CCC(CC)OOO(9060)',
    structure = SMILES('CC=CCC(CC)OOO'),
    E0 = (-165.096,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.35518,0.106836,-8.26433e-05,3.28206e-08,-5.28124e-12,-19654.9,42.8408], Tmin=(100,'K'), Tmax=(1462.29,'K')), NASAPolynomial(coeffs=[21.8008,0.0434943,-1.76675e-05,3.19764e-09,-2.16736e-13,-26427,-77.6729], Tmin=(1462.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-165.096,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = 'CH2(S)(21)(22)',
    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 = 'C[CH]CCC(C)OO[O](9061)',
    structure = SMILES('C[CH]CCC(C)OO[O]'),
    E0 = (89.598,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0247794,0.0890092,-7.34894e-05,3.44718e-08,-6.92385e-12,10917.9,39.0938], Tmin=(100,'K'), Tmax=(1150.43,'K')), NASAPolynomial(coeffs=[11.6902,0.0484493,-2.06054e-05,3.82603e-09,-2.64263e-13,8233.85,-18.8197], Tmin=(1150.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(89.598,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(ROOJ)"""),
)

species(
    label = 'O(4)(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 = 'CCC1CCC(C)OO1(9062)',
    structure = SMILES('CCC1CCC(C)OO1'),
    E0 = (-253.082,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.185,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0107576,0.064504,4.34609e-05,-1.0796e-07,4.86755e-11,-30272.5,28.3543], Tmin=(100,'K'), Tmax=(925.381,'K')), NASAPolynomial(coeffs=[20.5061,0.036649,-9.98969e-06,1.58251e-09,-1.09246e-13,-36674.2,-83.1092], Tmin=(925.381,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-253.082,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(12dioxane)"""),
)

species(
    label = '[CH2]C(C)CC(CC)OO[O](9063)',
    structure = SMILES('[CH2]C(C)CC(CC)OO[O]'),
    E0 = (70.7595,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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=[-1.31138,0.108915,-9.18664e-05,4.18843e-08,-7.79887e-12,8708.15,44.898], Tmin=(100,'K'), Tmax=(1277.47,'K')), NASAPolynomial(coeffs=[18.9054,0.0456122,-1.75365e-05,3.09403e-09,-2.07632e-13,3542.9,-57.5869], Tmin=(1277.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.7595,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(Isobutyl)"""),
)

species(
    label = 'CCC1CCC(C)OOO1(9064)',
    structure = SMILES('CCC1CCC(C)OOO1'),
    E0 = (-203.174,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.434324,0.0359707,0.000208553,-3.3586e-07,1.43097e-10,-24219.1,36.6111], Tmin=(100,'K'), Tmax=(916.161,'K')), NASAPolynomial(coeffs=[45.3674,-0.00408943,1.23236e-05,-2.55042e-09,1.56358e-13,-39322.6,-216.972], Tmin=(916.161,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-203.174,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cycloheptane)"""),
)

species(
    label = 'C[CH]CCC(CC)O[O](3997)',
    structure = SMILES('C[CH]CCC(CC)O[O]'),
    E0 = (29.8408,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.185,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.222138,0.0995231,-9.48847e-05,5.89938e-08,-1.65159e-11,3735.18,38.13], Tmin=(100,'K'), Tmax=(831.48,'K')), NASAPolynomial(coeffs=[7.49588,0.0623944,-2.79047e-05,5.29089e-09,-3.69297e-13,2451.69,2.31933], Tmin=(831.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.8408,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(ROOJ)"""),
)

species(
    label = 'CHCH3(T)(1022)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.414,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438699,'amu*angstrom^2'), symmetry=1, barrier=(26.7685,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.82363,-0.000909515,3.2138e-05,-3.7348e-08,1.3309e-11,41371.4,7.10948], Tmin=(100,'K'), Tmax=(960.812,'K')), NASAPolynomial(coeffs=[4.30487,0.00943069,-3.27559e-06,5.95121e-10,-4.27307e-14,40709.1,1.84202], Tmin=(960.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCH3(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]CC(CC)OO[O](9065)',
    structure = SMILES('[CH2]CC(CC)OO[O]'),
    E0 = (124.178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (118.131,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.154093,0.0789302,-6.50894e-05,2.8417e-08,-5.06074e-12,15078.3,35.4344], Tmin=(100,'K'), Tmax=(1328.57,'K')), NASAPolynomial(coeffs=[15.4177,0.0329757,-1.32059e-05,2.38253e-09,-1.61839e-13,11022.5,-42.5403], Tmin=(1328.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(124.178,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(RCCJ)"""),
)

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"""),
)

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 = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'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,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (120.21,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (204.433,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (213.456,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (182.525,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (224.822,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (224.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (224.084,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (166.652,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (112.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (141.11,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (141.11,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (98.6687,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (168.996,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (159.33,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (119.295,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (245.102,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (65.8178,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (365.804,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (422.251,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (441.54,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (100.336,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (509.46,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (195.522,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (230.695,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (73.6781,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (272.846,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (468.071,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C[CH]CCC(CC)OO[O](4574)'],
    products = ['O2(2)(2)', 'S(154)(153)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(3.63e+10,'s^-1'), n=0, Ea=(54.392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4OO_SSS;C_rad/H/NonDeC_intra;OO_intra]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)(3)', 'CC=CCC(CC)OO[O](9045)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(5.73208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)(3)', 'C=CCCC(CC)OO[O](9046)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.36e+08,'cm^3/(mol*s)'), n=1.56, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 9 used for Cds-HH_Cds-CsH;HJ
Exact match found for rate rule [Cds-HH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C3H6(83)(82)', '[CH2]C(CC)OO[O](9047)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 238 used for Cds-HH_Cds-Cs\H3/H;CsJ-CsHH
Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CC[CH]CC(CC)OO[O](9048)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(6.76e+09,'s^-1'), n=0.88, Ea=(158.992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]CCCC(CC)OO[O](9049)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.48e+07,'s^-1'), n=1.57, Ea=(147.695,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 106 used for R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CCC[CH]C(CC)OO[O](9050)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.1e+09,'s^-1'), n=1.01, Ea=(152.298,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 369 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C[CH]CCC(CC)OO[O](4574)'],
    products = ['C[CH]CC[C](CC)OOO(9051)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1e+11,'s^-1'), n=0, Ea=(100.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 136 used for R4H_SSS;O_rad_out;Cs_H_out_Cs2
Exact match found for rate rule [R4H_SSS;O_rad_out;Cs_H_out_Cs2]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C[CH]CCC(CC)OO[O](4574)'],
    products = ['CCCC[C](CC)OO[O](9052)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(0.0013312,'s^-1'), n=4.0075, Ea=(46.4947,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_OOH/Cs]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C[CH]C[CH]C(CC)OOO(9053)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(0.0378492,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H_SSSS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C[CH]CCC([CH]C)OOO(9054)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(0.0378492,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H_SSSS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C[CH]C(CCCC)OO[O](9055)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(0.0756983,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H_SSSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + [R5H_CCC;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R5H_CCC;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C[CH][CH]CC(CC)OOO(9056)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS13',
    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;Y_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C[CH]CCC(CC)OO[O](4574)'],
    products = ['[CH2]CC(CC[CH]C)OOO(9057)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['[CH2]CC(CCCC)OO[O](9058)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(25800,'s^-1'), n=1.67, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 114 used for R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2][CH]CCC(CC)OOO(9059)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(183.526,'s^-1'), n=2.7275, Ea=(126.043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_2H;O_H_out] + [R8Hall;C_rad_out_2H;XH_out] for rate rule [R8Hall;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['O2(2)(2)', 'C[CH]CCC([O])CC(4022)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(7.75733e+07,'m^3/(mol*s)'), n=-0.180109, Ea=(37.7477,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDe;Y_rad] for rate rule [O_rad/NonDe;O2_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.2 to 37.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction18',
    reactants = ['C[CH]CC[CH]CC(1014)', '[O]O[O](4614)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.206e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 84 used for C_rad/H/NonDeC;O_rad/NonDe
Exact match found for rate rule [C_rad/H/NonDeC;O_rad/NonDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C[CH]C(1012)', 'CC[CH]OO[O](8440)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_rad/H/NonDe] for rate rule [C_rad/H2/Cs;C_rad/H/CsO]
Euclidian distance = 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C3H6(T)(1015)', '[CH2]C(CC)OO[O](9047)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(5.25602e+06,'m^3/(mol*s)'), n=0.135617, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['C[CH]CCC(CC)OO[O](4574)'],
    products = ['CC=CCC(CC)OOO(9060)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad_NDe] for rate rule [R6radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CH2(S)(21)(22)', 'C[CH]CCC(C)OO[O](9061)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['C[CH]CCC(CC)OO[O](4574)'],
    products = ['O(4)(4)', 'CCC1CCC(C)OO1(9062)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(3.27e+09,'s^-1'), n=1.06, Ea=(129.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnOO;C_rad/H/NonDeC_intra;OOJ] for rate rule [R5OO;C_rad/H/NonDeC_intra;OOJ]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(C)CC(CC)OO[O](9063)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C[CH]CCC(CC)OO[O](4574)'],
    products = ['CCC1CCC(C)OOO1(9064)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.61967e+11,'s^-1'), n=0.0247333, Ea=(7.86034,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;Y_rad_out;Cpri_rad_out_single] for rate rule [R7;O_rad;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.44948974278
family: Birad_recombination"""),
)

reaction(
    label = 'reaction26',
    reactants = ['O(4)(4)', 'C[CH]CCC(CC)O[O](3997)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['CHCH3(T)(1022)', '[CH2]CC(CC)OO[O](9065)'],
    products = ['C[CH]CCC(CC)OO[O](4574)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '263',
    isomers = [
        'C[CH]CCC(CC)OO[O](4574)',
    ],
    reactants = [
        ('O2(2)(2)', 'S(154)(153)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '263',
    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,
)

