species(
    label = '[CH2]C(C[CH]CC)OO(7770)',
    structure = SMILES('[CH2]C(C[CH]CC)OO'),
    E0 = (115.591,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.144289,0.0913702,-9.40254e-05,6.15038e-08,-1.77548e-11,14035.4,35.6342], Tmin=(100,'K'), Tmax=(814.738,'K')), NASAPolynomial(coeffs=[7.82211,0.0536762,-2.46289e-05,4.72056e-09,-3.31314e-13,12784.3,0.166136], Tmin=(814.738,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.591,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(RCCJCC)"""),
)

species(
    label = 'CH2CHOOH(64)',
    structure = SMILES('C=COO'),
    E0 = (-53.0705,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.754187,'amu*angstrom^2'), symmetry=1, barrier=(17.3402,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.754176,'amu*angstrom^2'), symmetry=1, barrier=(17.34,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3284.22,'J/mol'), sigma=(4.037,'angstroms'), dipoleMoment=(1.3,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.79821,0.0274377,-2.03468e-05,7.62127e-09,-1.12671e-12,-6315.53,9.11829], Tmin=(298,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.82519,0.0274167,-2.04456e-05,7.77399e-09,-1.18661e-12,-6325.27,8.96641], Tmin=(1000,'K'), Tmax=(2000,'K'))], Tmin=(298,'K'), Tmax=(2000,'K'), E0=(-53.0705,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), label="""CH2CHOOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'butene1(127)',
    structure = SMILES('C=CCC'),
    E0 = (-16.4325,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,252.555],'cm^-1')),
        HinderedRotor(inertia=(0.178654,'amu*angstrom^2'), symmetry=1, barrier=(7.72883,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.185589,'amu*angstrom^2'), symmetry=1, barrier=(7.72103,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'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=[2.58773,0.0232778,1.93412e-05,-3.55496e-08,1.36906e-11,-1918.73,14.5751], Tmin=(100,'K'), Tmax=(1007.28,'K')), NASAPolynomial(coeffs=[7.20517,0.0236362,-9.0315e-06,1.65393e-09,-1.16019e-13,-3797.34,-12.4426], Tmin=(1007.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.4325,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), label="""butene1""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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

species(
    label = 'C=C(C[CH]CC)OO(15038)',
    structure = SMILES('C=C(C[CH]CC)OO'),
    E0 = (40.3123,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (115.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.627169,0.0804409,-7.7477e-05,4.96189e-08,-1.45557e-11,4964.33,33.3603], Tmin=(100,'K'), Tmax=(789.885,'K')), NASAPolynomial(coeffs=[6.16714,0.0523885,-2.42092e-05,4.66409e-09,-3.28558e-13,4089.08,7.93943], Tmin=(789.885,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(40.3123,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]C(C=CCC)OO(15039)',
    structure = SMILES('[CH2]C(C=CCC)OO'),
    E0 = (37.468,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (115.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.286307,0.0840976,-6.55888e-05,2.58976e-08,-4.10967e-12,4668.98,36.2197], Tmin=(100,'K'), Tmax=(1490.55,'K')), NASAPolynomial(coeffs=[19.2163,0.031761,-1.29205e-05,2.34116e-09,-1.58709e-13,-1144.96,-65.6536], Tmin=(1490.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.468,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CJCOOH)"""),
)

species(
    label = '[CH2]C(CC=CC)OO(15040)',
    structure = SMILES('[CH2]C(CC=CC)OO'),
    E0 = (36.6695,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (115.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.174164,0.0844796,-7.04191e-05,3.15406e-08,-5.90766e-12,4547.61,32.9763], Tmin=(100,'K'), Tmax=(1240.11,'K')), NASAPolynomial(coeffs=[13.5822,0.0412311,-1.81064e-05,3.41764e-09,-2.38154e-13,1222.15,-34.5952], Tmin=(1240.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(36.6695,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CJCOOH)"""),
)

species(
    label = '[CH2][CH]CC(130)',
    structure = SMILES('[CH2][CH]CC'),
    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 = '[CH2][CH]OO(104)',
    structure = SMILES('[CH2][CH]OO'),
    E0 = (224.812,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.00920734,'amu*angstrom^2'), symmetry=1, barrier=(3.53679,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00921023,'amu*angstrom^2'), symmetry=1, barrier=(3.53685,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.43223,'amu*angstrom^2'), symmetry=1, barrier=(32.9297,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.52392,0.0279389,-1.79903e-05,3.58397e-09,4.58838e-13,27095.5,18.6054], Tmin=(100,'K'), Tmax=(1150.47,'K')), NASAPolynomial(coeffs=[9.41961,0.0107482,-4.42273e-06,8.47943e-10,-6.05179e-14,25059.9,-17.5802], Tmin=(1150.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(224.812,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOOH) + radical(CJCOOH)"""),
)

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

species(
    label = '[CH2]C(CC=C)OO(1934)',
    structure = SMILES('[CH2]C(CC=C)OO'),
    E0 = (72.6951,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,303.442,303.486],'cm^-1')),
        HinderedRotor(inertia=(0.15146,'amu*angstrom^2'), symmetry=1, barrier=(9.89841,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151478,'amu*angstrom^2'), symmetry=1, barrier=(9.89836,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0133094,'amu*angstrom^2'), symmetry=1, barrier=(24.3186,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.37216,'amu*angstrom^2'), symmetry=1, barrier=(24.3186,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.372213,'amu*angstrom^2'), symmetry=1, barrier=(24.3186,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (101.124,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.56941,0.0718449,-6.00228e-05,2.61224e-08,-4.63859e-12,8869.54,29.7523], Tmin=(100,'K'), Tmax=(1327.2,'K')), NASAPolynomial(coeffs=[14.4558,0.0299935,-1.27225e-05,2.36315e-09,-1.63158e-13,5183.52,-41.1724], Tmin=(1327.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(72.6951,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCOOH)"""),
)

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 = 'C=CC[CH]CC(368)',
    structure = SMILES('C=CC[CH]CC'),
    E0 = (130.376,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,333.79,1464.76,1464.76],'cm^-1')),
        HinderedRotor(inertia=(0.0898809,'amu*angstrom^2'), symmetry=1, barrier=(7.10883,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.089874,'amu*angstrom^2'), symmetry=1, barrier=(7.10877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.089875,'amu*angstrom^2'), symmetry=1, barrier=(7.10832,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0898888,'amu*angstrom^2'), symmetry=1, barrier=(7.10902,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1515,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.47064,0.051542,-2.30987e-05,3.77216e-09,-2.75739e-14,15775.1,26.2413], Tmin=(100,'K'), Tmax=(1745.76,'K')), NASAPolynomial(coeffs=[12.9328,0.0324594,-1.2872e-05,2.22284e-09,-1.43099e-13,10678.9,-38.5776], Tmin=(1745.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.376,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJCC)"""),
)

species(
    label = 'CC[CH]C[C](C)OO(15041)',
    structure = SMILES('CC[CH]C[C](C)OO'),
    E0 = (88.5275,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0995812,0.0944346,-0.000119168,1.03953e-07,-3.8477e-11,10779.5,34.0711], Tmin=(100,'K'), Tmax=(788.289,'K')), NASAPolynomial(coeffs=[4.25238,0.0599651,-2.80846e-05,5.36359e-09,-3.72616e-13,10541,17.6644], Tmin=(788.289,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(88.5275,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOOH) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]C([CH]CCC)OO(7769)',
    structure = SMILES('[CH2]C([CH]CCC)OO'),
    E0 = (121.548,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0204892,0.0923397,-8.46887e-05,4.36714e-08,-9.55771e-12,14760.3,35.9553], Tmin=(100,'K'), Tmax=(1068.18,'K')), NASAPolynomial(coeffs=[12.0525,0.04713,-2.12027e-05,4.0488e-09,-2.84309e-13,12181.1,-23.0862], Tmin=(1068.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(121.548,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCOOH) + radical(CJCOOH)"""),
)

species(
    label = '[CH2]C(CC[CH]C)OO(7771)',
    structure = SMILES('[CH2]C(CC[CH]C)OO'),
    E0 = (115.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.154003,0.0903759,-8.71773e-05,5.11398e-08,-1.31114e-11,14034.5,35.7691], Tmin=(100,'K'), Tmax=(912.029,'K')), NASAPolynomial(coeffs=[9.00947,0.0515369,-2.32986e-05,4.44571e-09,-3.11689e-13,12419.2,-6.13782], Tmin=(912.029,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.579,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(RCCJC)"""),
)

species(
    label = 'CC[CH][CH]C(C)OO(15042)',
    structure = SMILES('CC[CH][CH]C(C)OO'),
    E0 = (102.043,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.772807,0.0820141,-5.11055e-05,-2.67204e-08,4.60095e-11,12378.3,33.812], Tmin=(100,'K'), Tmax=(515.894,'K')), NASAPolynomial(coeffs=[6.26351,0.0564508,-2.62332e-05,5.04677e-09,-3.54553e-13,11585.5,8.76287], Tmin=(515.894,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(102.043,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(CCJCOOH)"""),
)

species(
    label = '[CH2][C](CCCC)OO(7768)',
    structure = SMILES('[CH2][C](CCCC)OO'),
    E0 = (108.032,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,360,370,350,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0905497,0.0926467,-9.23215e-05,5.62531e-08,-1.50107e-11,13128.3,33.559], Tmin=(100,'K'), Tmax=(877.837,'K')), NASAPolynomial(coeffs=[8.8071,0.0529283,-2.4453e-05,4.71081e-09,-3.31953e-13,11597.9,-7.3576], Tmin=(877.837,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(108.032,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOOH) + radical(CJCOOH)"""),
)

species(
    label = '[CH2]CCCC([CH2])OO(7772)',
    structure = SMILES('[CH2]CCCC([CH2])OO'),
    E0 = (126.379,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.052547,0.091632,-8.15412e-05,4.00435e-08,-8.2828e-12,15343.7,35.547], Tmin=(100,'K'), Tmax=(1129.41,'K')), NASAPolynomial(coeffs=[12.9878,0.0454481,-2.02041e-05,3.83818e-09,-2.68727e-13,12398,-28.9524], Tmin=(1129.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(126.379,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(RCCJ)"""),
)

species(
    label = 'CC[CH]CC(C)O[O](589)',
    structure = SMILES('CC[CH]CC(C)O[O]'),
    E0 = (53.6331,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3025,407.5,1350,352.5,492.5,1135,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.1687,0.0735537,-2.2658e-05,-7.83e-08,8.38382e-11,6541.06,30.8953], Tmin=(100,'K'), Tmax=(482.913,'K')), NASAPolynomial(coeffs=[5.54351,0.0558554,-2.52679e-05,4.79756e-09,-3.3433e-13,5902.36,10.7358], Tmin=(482.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.6331,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(ROOJ)"""),
)

species(
    label = '[CH2]C(CCCC)O[O](245)',
    structure = SMILES('[CH2]C(CCCC)O[O]'),
    E0 = (73.1373,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,492.5,1135,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3941.8,'J/mol'), sigma=(6.99692,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=615.70 K, Pc=26.11 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.146861,0.0876129,-7.6833e-05,3.84755e-08,-8.23437e-12,8932.73,33.8052], Tmin=(100,'K'), Tmax=(1087.29,'K')), NASAPolynomial(coeffs=[11.2843,0.0466403,-2.03088e-05,3.81836e-09,-2.65766e-13,6510.78,-20.8586], Tmin=(1087.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(73.1373,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CJCOOH)"""),
)

species(
    label = 'C[CH][CH]CC(C)OO(15043)',
    structure = SMILES('C[CH][CH]CC(C)OO'),
    E0 = (96.0747,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.189694,0.0917796,-0.000112324,9.60697e-08,-3.5111e-11,11684.6,36.19], Tmin=(100,'K'), Tmax=(791.984,'K')), NASAPolynomial(coeffs=[4.34336,0.0587802,-2.70568e-05,5.12973e-09,-3.55029e-13,11403.7,19.4998], Tmin=(791.984,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(96.0747,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(RCCJC)"""),
)

species(
    label = '[CH2]C[CH]CC(C)OO(5450)',
    structure = SMILES('[CH2]C[CH]CC(C)OO'),
    E0 = (106.875,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.232502,0.0895718,-9.20837e-05,6.24051e-08,-1.89798e-11,12983.7,35.1079], Tmin=(100,'K'), Tmax=(771.288,'K')), NASAPolynomial(coeffs=[6.8284,0.0553663,-2.5564e-05,4.91109e-09,-3.44998e-13,11966.2,4.99908], Tmin=(771.288,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(106.875,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(RCCJ)"""),
)

species(
    label = 'C=C(CCCC)OO(7773)',
    structure = SMILES('C=C(CCCC)OO'),
    E0 = (-154.146,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.271313,0.0815249,-6.03399e-05,2.35927e-08,-3.87974e-12,-18405.3,32.0465], Tmin=(100,'K'), Tmax=(1381.08,'K')), NASAPolynomial(coeffs=[13.5099,0.0431822,-1.86958e-05,3.49058e-09,-2.40901e-13,-22062,-36.0964], Tmin=(1381.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-154.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH)"""),
)

species(
    label = 'CCC=CC(C)OO(15044)',
    structure = SMILES('CCC=CC(C)OO'),
    E0 = (-176.495,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.294837,0.0821901,-5.50248e-05,1.63813e-08,-1.41282e-12,-21062.6,34.2595], Tmin=(100,'K'), Tmax=(1270.55,'K')), NASAPolynomial(coeffs=[18.151,0.0361193,-1.48023e-05,2.71038e-09,-1.85636e-13,-26718.6,-62.9598], Tmin=(1270.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-176.495,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = 'CC=CCC(C)OO(15045)',
    structure = SMILES('CC=CCC(C)OO'),
    E0 = (-177.293,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.155315,0.0827779,-6.08057e-05,2.33433e-08,-3.74201e-12,-21184,31.0451], Tmin=(100,'K'), Tmax=(1421.19,'K')), NASAPolynomial(coeffs=[14.4682,0.0424945,-1.82892e-05,3.39962e-09,-2.33809e-13,-25252.4,-43.0375], Tmin=(1421.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-177.293,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = '[CH2]C(C[CH]C)OO(320)',
    structure = SMILES('[CH2]C(C[CH]C)OO'),
    E0 = (139.359,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3800.62,'J/mol'), sigma=(6.68442,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=593.65 K, Pc=28.87 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.765691,0.07603,-7.49618e-05,4.52917e-08,-1.19463e-11,16873.3,31.326], Tmin=(100,'K'), Tmax=(889.422,'K')), NASAPolynomial(coeffs=[8.0794,0.0431387,-1.94921e-05,3.7152e-09,-2.60201e-13,15572.3,-3.10157], Tmin=(889.422,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(139.359,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH) + radical(RCCJC)"""),
)

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 = '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 = 'CC[CH]CC1CO1(15046)',
    structure = SMILES('CC[CH]CC1CO1'),
    E0 = (19.687,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1509,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.09025,0.060288,-2.59233e-05,-6.22345e-09,7.5839e-12,2476.15,26.5054], Tmin=(100,'K'), Tmax=(859.748,'K')), NASAPolynomial(coeffs=[8.41651,0.039632,-1.33152e-05,2.16845e-09,-1.39403e-13,720.063,-10.619], Tmin=(859.748,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.687,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]C1CC(CC)O1(10738)',
    structure = SMILES('[CH2]C1CC(CC)O1'),
    E0 = (17.5641,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (99.1509,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.822803,0.0581852,-7.00853e-07,-4.52918e-08,2.44521e-11,2237.88,23.9819], Tmin=(100,'K'), Tmax=(891.485,'K')), NASAPolynomial(coeffs=[14.3834,0.0299274,-7.98529e-06,1.15888e-09,-7.26833e-14,-1474.85,-47.1451], Tmin=(891.485,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(17.5641,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'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-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CJC(C)OC)"""),
)

species(
    label = 'CC[CH]CC[CH]OO(2090)',
    structure = SMILES('CC[CH]CC[CH]OO'),
    E0 = (102.854,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3050,390,425,1340,1360,335,370,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0263099,0.0967595,-0.000121561,1.03312e-07,-3.73813e-11,12507.5,34.7246], Tmin=(100,'K'), Tmax=(782.647,'K')), NASAPolynomial(coeffs=[5.33935,0.0584447,-2.72529e-05,5.19815e-09,-3.61062e-13,12001.2,12.2845], Tmin=(782.647,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(102.854,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(CCsJOOH)"""),
)

species(
    label = '[CH2]C(CC)C([CH2])OO(13430)',
    structure = SMILES('[CH2]C(CC)C([CH2])OO'),
    E0 = (123.868,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3961.16,'J/mol'), sigma=(7.02744,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=618.72 K, Pc=25.9 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.304658,0.0930036,-8.39822e-05,4.16967e-08,-8.54335e-12,15054.2,36.1628], Tmin=(100,'K'), Tmax=(1158.72,'K')), NASAPolynomial(coeffs=[14.7166,0.041149,-1.68549e-05,3.07513e-09,-2.10564e-13,11573.2,-38.519], Tmin=(1158.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(123.868,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CJCOOH)"""),
)

species(
    label = '[CH2]C(C)CC([CH2])OO(15047)',
    structure = SMILES('[CH2]C(C)CC([CH2])OO'),
    E0 = (120.521,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.304658,0.0930036,-8.39822e-05,4.16967e-08,-8.54335e-12,14651.7,36.1628], Tmin=(100,'K'), Tmax=(1158.72,'K')), NASAPolynomial(coeffs=[14.7166,0.041149,-1.68549e-05,3.07513e-09,-2.10564e-13,11170.6,-38.519], Tmin=(1158.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(120.521,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CJCOOH)"""),
)

species(
    label = 'CCC1CC(C1)OO(13431)',
    structure = SMILES('CCC1CC(C1)OO'),
    E0 = (-143.694,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.384209,0.0615962,1.10553e-05,-5.45651e-08,2.38886e-11,-17136.6,28.788], Tmin=(100,'K'), Tmax=(1013.2,'K')), NASAPolynomial(coeffs=[16.8338,0.0379509,-1.50756e-05,2.85592e-09,-2.05548e-13,-22589.5,-61.2473], Tmin=(1013.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-143.694,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclobutane)"""),
)

species(
    label = 'CC[CH]CC([O])CO(11797)',
    structure = SMILES('CC[CH]CC([O])CO'),
    E0 = (-99.3433,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.24504,0.0885082,-9.34218e-05,6.53644e-08,-2.02703e-11,-11818.4,35.0194], Tmin=(100,'K'), Tmax=(762.407,'K')), NASAPolynomial(coeffs=[6.98511,0.0531428,-2.38351e-05,4.51034e-09,-3.13779e-13,-12846.1,4.33157], Tmin=(762.407,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-99.3433,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C([O])CC(O)CC(15048)',
    structure = SMILES('[CH2]C([O])CC(O)CC'),
    E0 = (-94.8555,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.252447,0.0922797,-8.33359e-05,4.08993e-08,-8.26904e-12,-11254.3,34.5161], Tmin=(100,'K'), Tmax=(1172.66,'K')), NASAPolynomial(coeffs=[14.9763,0.0403336,-1.68894e-05,3.12387e-09,-2.15677e-13,-14826,-41.3794], Tmin=(1172.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-94.8555,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CJCO)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CC[CH]C[CH]OO(4952)',
    structure = SMILES('CC[CH]C[CH]OO'),
    E0 = (126.634,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3050,390,425,1340,1360,335,370,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.630092,0.0818597,-0.000107243,9.43877e-08,-3.46829e-11,15344.4,30.1225], Tmin=(100,'K'), Tmax=(800.066,'K')), NASAPolynomial(coeffs=[4.43174,0.0500008,-2.34167e-05,4.45998e-09,-3.08898e-13,15147.4,15.2004], Tmin=(800.066,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(126.634,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOOH) + radical(RCCJCC)"""),
)

species(
    label = '[CH]CC(144)',
    structure = SMILES('[CH]CC'),
    E0 = (328.221,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,328.86,330.153,2894.73],'cm^-1')),
        HinderedRotor(inertia=(0.00155435,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00154734,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'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=[3.00371,0.0161454,1.44268e-05,-2.62511e-08,1.01943e-11,39516.8,12.6846], Tmin=(100,'K'), Tmax=(1003.27,'K')), NASAPolynomial(coeffs=[6.63826,0.0156478,-5.75067e-06,1.05874e-09,-7.51289e-14,38083.3,-8.37163], Tmin=(1003.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = '[CH2]C([CH2])OO(5700)',
    structure = SMILES('[CH2]C([CH2])OO'),
    E0 = (207.868,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.00830001,'amu*angstrom^2'), symmetry=1, barrier=(4.01693,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.175343,'amu*angstrom^2'), symmetry=1, barrier=(4.03149,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.571253,'amu*angstrom^2'), symmetry=1, barrier=(13.1342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.571425,'amu*angstrom^2'), symmetry=1, barrier=(13.1382,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.59507,0.0541721,-6.21486e-05,3.83338e-08,-9.48459e-12,25086.3,23.0636], Tmin=(100,'K'), Tmax=(982.383,'K')), NASAPolynomial(coeffs=[10.333,0.0185929,-7.82187e-06,1.46588e-09,-1.02174e-13,23369.5,-18.9365], Tmin=(982.383,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(207.868,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CJCOOH) + radical(CJCOOH)"""),
)

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 = (115.591,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (263.394,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (254.992,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (254.194,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (211.316,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (223.014,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (231.957,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (171.127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (247.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (274.583,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (274.583,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (233.53,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (259.632,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (267.798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (193.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (142.473,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (162.033,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (168.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (480.48,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (178.991,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (178.991,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (140.564,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (559.221,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (161.234,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (191.447,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (274.218,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (283.803,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (315.286,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (123.875,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (228.141,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (226.885,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (508.197,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (536.089,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['CH2CHOOH(64)', 'butene1(127)'],
    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)', 'C=C(C[CH]CC)OO(15038)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;HJ] for rate rule [Cds-OsCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(C=CCC)OO(15039)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS3',
    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 = 'reaction4',
    reactants = ['H(3)', '[CH2]C(CC=CC)OO(15040)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS4',
    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 = 'reaction5',
    reactants = ['[CH2][CH]CC(130)', 'CH2CHOOH(64)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.30847,'m^3/(mol*s)'), n=2.06429, Ea=(8.71744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds_Cds;CJ] + [Cds-OsH_Cds;YJ] for rate rule [Cds-OsH_Cds;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2][CH]OO(104)', 'butene1(127)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.0172287,'m^3/(mol*s)'), n=2.32603, Ea=(14.6351,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CsH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH3(17)', '[CH2]C(CC=C)OO(1934)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.105698,'m^3/(mol*s)'), n=2.13, Ea=(23.0748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['HO2(10)', 'C=CC[CH]CC(368)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(10.6,'cm^3/(mol*s)'), n=3.29, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2772 used for Cds-CsH_Cds-HH;OJ-O2s
Exact match found for rate rule [Cds-CsH_Cds-HH;OJ-O2s]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['CC[CH]C[C](C)OO(15041)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(309968,'s^-1'), n=2.08546, Ea=(132.285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;Cs_H_out] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_OOH/Cs]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['[CH2]C([CH]CCC)OO(7769)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['[CH2]C(CC[CH]C)OO(7771)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['CC[CH][CH]C(C)OO(15042)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(166690,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['[CH2][C](CCCC)OO(7768)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(588307,'s^-1'), n=1.79367, Ea=(144.041,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]CCCC([CH2])OO(7772)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.064e+06,'s^-1'), n=1.93, Ea=(141.419,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 108 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R3H_SS_Cs;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 = 'reaction15',
    reactants = ['CC[CH]CC(C)O[O](589)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.18e+08,'s^-1'), n=1.06, Ea=(140.206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 247 used for R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['[CH2]C(CCCC)O[O](245)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['C[CH][CH]CC(C)OO(15043)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['[CH2]C[CH]CC(C)OO(5450)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(5436.63,'s^-1'), n=1.865, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_2H;Cs_H_out_2H] for rate rule [R6HJ_3;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2][CH]CC(130)', '[CH2][CH]OO(104)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['C=C(CCCC)OO(7773)'],
    transitionState = 'TS20',
    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_NDe;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['CCC=CC(C)OO(15044)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.4874e+09,'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_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['CC=CCC(C)OO(15045)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C(C[CH]C)OO(320)', 'CH2(S)(23)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(215646,'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
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['OH(5)', 'CC[CH]CC1CO1(15046)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.98e+12,'s^-1','*|/',1.2), n=0, Ea=(45.6433,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1 used for R2OO_S;C_pri_rad_intra;OOH
Exact match found for rate rule [R2OO_S;C_pri_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['OH(5)', '[CH2]C1CC(CC)O1(10738)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.04e+11,'s^-1','*|/',1.74), n=0, Ea=(75.8559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 9 used for R3OO_SS;C_rad/H/NonDeC_intra;OOH
Exact match found for rate rule [R3OO_SS;C_rad/H/NonDeC_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['CC[CH]CC[CH]OO(2090)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(CC)C([CH2])OO(13430)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS27',
    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 = 'reaction28',
    reactants = ['[CH2]C(C)CC([CH2])OO(15047)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(5.59192e+09,'s^-1'), n=1.025, Ea=(194.765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;CH3] for rate rule [cCs(-HC)CJ;CsJ-HH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['CCC1CC(C1)OO(13431)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['CC[CH]CC([O])CO(11797)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(3.39e+11,'s^-1'), n=0, Ea=(112.55,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1 used for R2OOH_S;C_rad_out_2H
Exact match found for rate rule [R2OOH_S;C_rad_out_2H]
Euclidian distance = 0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2]C(C[CH]CC)OO(7770)'],
    products = ['[CH2]C([O])CC(O)CC(15048)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(2.88e+10,'s^-1'), n=0, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 4 used for R3OOH_SS;C_rad_out_H/NonDeC
Exact match found for rate rule [R3OOH_SS;C_rad_out_H/NonDeC]
Euclidian distance = 0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['CH2(19)', 'CC[CH]C[CH]OO(4952)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS32',
    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/H/CsO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH]CC(144)', '[CH2]C([CH2])OO(5700)'],
    products = ['[CH2]C(C[CH]CC)OO(7770)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(2.13464e+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
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '2797',
    isomers = [
        '[CH2]C(C[CH]CC)OO(7770)',
    ],
    reactants = [
        ('CH2CHOOH(64)', 'butene1(127)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '2797',
    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,
)

