species(
    label = 'C[CH]OC[CH]CC(C)OO(3875)',
    structure = SMILES('C[CH]OC[CH]CC(C)OO'),
    E0 = (-65.321,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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=[-1.44081,0.124642,-0.00012914,7.43562e-08,-1.77548e-11,-7664.49,42.3287], Tmin=(100,'K'), Tmax=(999.083,'K')), NASAPolynomial(coeffs=[15.9167,0.0551463,-2.47993e-05,4.73017e-09,-3.31944e-13,-11132.7,-41.395], Tmin=(999.083,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-65.321,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCO) + radical(CCsJOCs)"""),
)

species(
    label = 'CH3CHO(36)',
    structure = SMILES('CC=O'),
    E0 = (-178.765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,180,1305.64,1305.66,1305.67,3976.84],'cm^-1')),
        HinderedRotor(inertia=(0.136163,'amu*angstrom^2'), symmetry=1, barrier=(3.13064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-178.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH3CHO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C=CCC(C)OO(1413)',
    structure = SMILES('C=CCC(C)OO'),
    E0 = (-141.267,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,3010,987.5,1337.5,450,1655,245.623,245.623],'cm^-1')),
        HinderedRotor(inertia=(0.609581,'amu*angstrom^2'), symmetry=1, barrier=(26.0973,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.609581,'amu*angstrom^2'), symmetry=1, barrier=(26.0973,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.201241,'amu*angstrom^2'), symmetry=1, barrier=(8.61547,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.420573,'amu*angstrom^2'), symmetry=1, barrier=(18.0055,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00279423,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3800.23,'J/mol'), sigma=(6.47665,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=593.59 K, Pc=31.74 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.481619,0.070817,-5.22184e-05,1.96663e-08,-3.01737e-12,-16858.7,28.0792], Tmin=(100,'K'), Tmax=(1516.1,'K')), NASAPolynomial(coeffs=[15.5922,0.0309501,-1.27749e-05,2.32202e-09,-1.57362e-13,-21440.5,-51.1086], Tmin=(1516.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-141.267,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'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[CH]OCC=CC(C)OO(4168)',
    structure = SMILES('C[CH]OCC=CC(C)OO'),
    E0 = (-143.331,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 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=[-1.09599,0.114501,-0.000108471,5.55797e-08,-1.17912e-11,-17057.2,40.581], Tmin=(100,'K'), Tmax=(1115.06,'K')), NASAPolynomial(coeffs=[16.6586,0.0508098,-2.27919e-05,4.35361e-09,-3.05984e-13,-21016.6,-47.008], Tmin=(1115.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-143.331,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCsJOCs)"""),
)

species(
    label = 'C[CH]OC=CCC(C)OO(4169)',
    structure = SMILES('C[CH]OC=CCC(C)OO'),
    E0 = (-174.996,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 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=[-2.73284,0.130332,-0.000128757,6.31907e-08,-1.20502e-11,-20789.8,42.4153], Tmin=(100,'K'), Tmax=(1287.57,'K')), NASAPolynomial(coeffs=[30.0708,0.0284234,-1.00357e-05,1.72049e-09,-1.14885e-13,-29237.2,-124.134], Tmin=(1287.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-174.996,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CCsJOC(O))"""),
)

species(
    label = 'C=COC[CH]CC(C)OO(4170)',
    structure = SMILES('C=COC[CH]CC(C)OO'),
    E0 = (-157.911,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,3010,987.5,1337.5,450,1655,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'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=[-1.97399,0.115714,-9.13764e-05,2.71608e-08,9.22646e-14,-18763.6,42.4769], Tmin=(100,'K'), Tmax=(1031.7,'K')), NASAPolynomial(coeffs=[26.1284,0.0342811,-1.29959e-05,2.37015e-09,-1.66236e-13,-26027,-101.077], Tmin=(1031.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-157.911,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCJCO)"""),
)

species(
    label = '[CH2][CH]CC(C)OO(1416)',
    structure = SMILES('[CH2][CH]CC(C)OO'),
    E0 = (130.643,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 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=[0.87884,0.073897,-7.16436e-05,4.40717e-08,-1.20929e-11,15820.5,30.7127], Tmin=(100,'K'), Tmax=(849.348,'K')), NASAPolynomial(coeffs=[7.02983,0.0449301,-2.04883e-05,3.92063e-09,-2.75151e-13,14775.6,2.04187], Tmin=(849.348,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.643,'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(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'C[CH]OO(225)',
    structure = SMILES('C[CH]OO'),
    E0 = (11.0077,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.316495,'amu*angstrom^2'), symmetry=1, barrier=(13.6004,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155184,'amu*angstrom^2'), symmetry=1, barrier=(6.66494,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0102028,'amu*angstrom^2'), symmetry=1, barrier=(34.7943,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (61.0599,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.64579,0.0291918,-1.96294e-05,6.94664e-09,-1.0331e-12,1372.92,15.2463], Tmin=(100,'K'), Tmax=(1505.37,'K')), NASAPolynomial(coeffs=[7.52069,0.0162383,-6.72201e-06,1.23043e-09,-8.37881e-14,-94.7752,-10.2663], Tmin=(1505.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.0077,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCsJOOH)"""),
)

species(
    label = 'C=CCO[CH]C(1820)',
    structure = SMILES('C=CCO[CH]C'),
    E0 = (16.642,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,338.723,338.726,338.803,3840.38],'cm^-1')),
        HinderedRotor(inertia=(0.286755,'amu*angstrom^2'), symmetry=1, barrier=(23.3323,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.116119,'amu*angstrom^2'), symmetry=1, barrier=(9.4589,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136037,'amu*angstrom^2'), symmetry=1, barrier=(11.0763,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.286371,'amu*angstrom^2'), symmetry=1, barrier=(23.33,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.1244,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.22872,0.0597271,-4.65714e-05,1.98067e-08,-3.54016e-12,2102.2,23.4797], Tmin=(100,'K'), Tmax=(1292.64,'K')), NASAPolynomial(coeffs=[10.6671,0.0305201,-1.26786e-05,2.32653e-09,-1.59409e-13,-337.864,-24.4779], Tmin=(1292.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(16.642,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCsJOCs)"""),
)

species(
    label = 'C[CH]OCC[CH]C(C)OO(4171)',
    structure = SMILES('C[CH]OCC[CH]C(C)OO'),
    E0 = (-64.8081,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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=[-1.64238,0.132145,-0.000154086,1.02955e-07,-2.85892e-11,-7598.47,42.8685], Tmin=(100,'K'), Tmax=(865.85,'K')), NASAPolynomial(coeffs=[14.224,0.0588496,-2.71152e-05,5.19716e-09,-3.64474e-13,-10346.2,-31.3928], Tmin=(865.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-64.8081,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCOOH) + radical(CCsJOCs)"""),
)

species(
    label = 'C[CH]O[CH]CCC(C)OO(4165)',
    structure = SMILES('C[CH]O[CH]CCC(C)OO'),
    E0 = (-84.767,'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=[-2.02086,0.137844,-0.000160241,1.01757e-07,-2.62557e-11,-9982.89,41.3613], Tmin=(100,'K'), Tmax=(937.958,'K')), NASAPolynomial(coeffs=[18.0619,0.0521982,-2.32728e-05,4.40417e-09,-3.07171e-13,-13750.2,-54.2399], Tmin=(937.958,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-84.767,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCsJOCs) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]COC[CH]CC(C)OO(4172)',
    structure = SMILES('[CH2]COC[CH]CC(C)OO'),
    E0 = (-34.1879,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,200,800,1000,1200,1400,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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=[-1.22287,0.121906,-0.000126134,7.46391e-08,-1.86335e-11,-3929.69,42.7412], Tmin=(100,'K'), Tmax=(949.863,'K')), NASAPolynomial(coeffs=[13.644,0.059299,-2.72659e-05,5.24744e-09,-3.69809e-13,-6753.96,-28.218], Tmin=(949.863,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-34.1879,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CJCO) + radical(CCJCO)"""),
)

species(
    label = 'CCO[CH][CH]CC(C)OO(4173)',
    structure = SMILES('CCO[CH][CH]CC(C)OO'),
    E0 = (-65.321,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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=[-1.44081,0.124642,-0.00012914,7.43562e-08,-1.77548e-11,-7664.49,42.3287], Tmin=(100,'K'), Tmax=(999.083,'K')), NASAPolynomial(coeffs=[15.9167,0.0551463,-2.47993e-05,4.73017e-09,-3.31944e-13,-11132.7,-41.395], Tmin=(999.083,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-65.321,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCO) + radical(CCsJOCs)"""),
)

species(
    label = 'C[CH]OCCC[C](C)OO(4174)',
    structure = SMILES('C[CH]OCCC[C](C)OO'),
    E0 = (-78.3239,'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=[-1.70894,0.134903,-0.000171995,1.31382e-07,-4.19832e-11,-9223.29,41.0857], Tmin=(100,'K'), Tmax=(755.978,'K')), NASAPolynomial(coeffs=[11.8706,0.063045,-2.9404e-05,5.62544e-09,-3.92311e-13,-11276.3,-20.628], Tmin=(755.978,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-78.3239,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOOH) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]C(CCCO[CH]C)OO(4175)',
    structure = SMILES('[CH2]C(CCCO[CH]C)OO'),
    E0 = (-51.2605,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,200,800,1000,1200,1400,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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=[-1.72932,0.13283,-0.000151455,9.66743e-08,-2.54324e-11,-5964.72,42.8685], Tmin=(100,'K'), Tmax=(914.688,'K')), NASAPolynomial(coeffs=[15.8364,0.056016,-2.54921e-05,4.86938e-09,-3.41293e-13,-9178.25,-40.31], Tmin=(914.688,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-51.2605,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCsJOCs) + radical(CJCOOH)"""),
)

species(
    label = '[CH2][CH]OCCCC(C)OO(4176)',
    structure = SMILES('[CH2][CH]OCCCC(C)OO'),
    E0 = (-53.634,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,200,800,1000,1200,1400,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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=[-1.83016,0.135459,-0.000158587,1.03959e-07,-2.80197e-11,-6246.97,41.8693], Tmin=(100,'K'), Tmax=(894.852,'K')), NASAPolynomial(coeffs=[15.9178,0.0561258,-2.56069e-05,4.88968e-09,-3.42374e-13,-9423.38,-41.783], Tmin=(894.852,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-53.634,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCsJOCs) + radical(CJCO)"""),
)

species(
    label = 'C[CH]OCCCC(C)O[O](4177)',
    structure = SMILES('C[CH]OCCCC(C)O[O]'),
    E0 = (-113.218,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,492.5,1135,1000,1380,1390,370,380,2900,435,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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=[-1.45836,0.127225,-0.000145573,9.69325e-08,-2.69227e-11,-13426.8,40.6584], Tmin=(100,'K'), Tmax=(865.06,'K')), NASAPolynomial(coeffs=[13.424,0.058409,-2.62476e-05,4.97253e-09,-3.46388e-13,-16001.6,-28.9831], Tmin=(865.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-113.218,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCsJOCs)"""),
)

species(
    label = 'CCOC[CH][CH]C(C)OO(4178)',
    structure = SMILES('CCOC[CH][CH]C(C)OO'),
    E0 = (-45.362,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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=[-1.02059,0.118395,-0.000120824,7.24208e-08,-1.86134e-11,-5281.77,43.6901], Tmin=(100,'K'), Tmax=(917.199,'K')), NASAPolynomial(coeffs=[11.8749,0.0621574,-2.88547e-05,5.57445e-09,-3.93562e-13,-7647.38,-17.4092], Tmin=(917.199,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-45.362,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCO) + radical(CCJCOOH)"""),
)

species(
    label = 'CCOC[CH]C[C](C)OO(4179)',
    structure = SMILES('CCOC[CH]C[C](C)OO'),
    E0 = (-58.8779,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([360,370,350,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1310,387.5,850,1000,3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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=[-1.0847,0.121007,-0.000137642,9.8565e-08,-3.0628e-11,-6906.62,41.9058], Tmin=(100,'K'), Tmax=(765.591,'K')), NASAPolynomial(coeffs=[9.2952,0.0667806,-3.14093e-05,6.06893e-09,-4.27111e-13,-8496.15,-5.39984], Tmin=(765.591,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.8779,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOOH) + radical(CCJCO)"""),
)

species(
    label = '[CH2]C(C[CH]COCC)OO(4180)',
    structure = SMILES('[CH2]C(C[CH]COCC)OO'),
    E0 = (-31.8144,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,200,800,1000,1200,1400,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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=[-1.12849,0.119379,-0.00011947,6.81028e-08,-1.64209e-11,-3647.2,43.7617], Tmin=(100,'K'), Tmax=(979.489,'K')), NASAPolynomial(coeffs=[13.6472,0.0590368,-2.70597e-05,5.2049e-09,-3.66843e-13,-6541.68,-27.2161], Tmin=(979.489,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-31.8144,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCO) + radical(CJCOOH)"""),
)

species(
    label = 'CCOC[CH]CC(C)O[O](4181)',
    structure = SMILES('CCOC[CH]CC(C)O[O]'),
    E0 = (-93.7723,'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=[-0.838921,0.113501,-0.000112398,6.65048e-08,-1.69906e-11,-11110,41.4885], Tmin=(100,'K'), Tmax=(920.18,'K')), NASAPolynomial(coeffs=[11.0723,0.0617224,-2.79908e-05,5.35078e-09,-3.7556e-13,-13302,-14.9853], Tmin=(920.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-93.7723,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + radical(CCJCO)"""),
)

species(
    label = 'C[CH][O](347)',
    structure = SMILES('C[CH][O]'),
    E0 = (157.6,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1642.51],'cm^-1')),
        HinderedRotor(inertia=(0.123964,'amu*angstrom^2'), symmetry=1, barrier=(2.85018,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65563,0.0114444,2.34948e-06,-4.83174e-09,1.17969e-12,18963.9,10.3625], Tmin=(100,'K'), Tmax=(1718.64,'K')), NASAPolynomial(coeffs=[6.06269,0.0136326,-6.3597e-06,1.1841e-09,-7.90668e-14,16986,-5.90089], Tmin=(1718.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.6,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'CCOC=CCC(C)OO(4182)',
    structure = SMILES('CCOC=CCC(C)OO'),
    E0 = (-368.924,'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=[-2.07066,0.117578,-9.07254e-05,2.69729e-08,-2.23826e-13,-44138.9,40.5579], Tmin=(100,'K'), Tmax=(1047.89,'K')), NASAPolynomial(coeffs=[25.7795,0.0378008,-1.45093e-05,2.647e-09,-1.84885e-13,-51432.5,-102.057], Tmin=(1047.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-368.924,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH)"""),
)

species(
    label = 'C=COCCCC(C)OO(4183)',
    structure = SMILES('C=COCCCC(C)OO'),
    E0 = (-357.813,'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=[-2.23068,0.121612,-0.000102135,3.89785e-08,-4.53049e-12,-42797.5,40.9045], Tmin=(100,'K'), Tmax=(1085.69,'K')), NASAPolynomial(coeffs=[26.1608,0.0375959,-1.44994e-05,2.63055e-09,-1.82225e-13,-50175.6,-103.99], Tmin=(1085.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-357.813,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CCOCC=CC(C)OO(4184)',
    structure = SMILES('CCOCC=CC(C)OO'),
    E0 = (-323.787,'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=[-0.680066,0.106235,-8.52708e-05,3.68544e-08,-6.76696e-12,-38777.1,39.6338], Tmin=(100,'K'), Tmax=(1243.58,'K')), NASAPolynomial(coeffs=[14.6819,0.0568221,-2.56691e-05,4.90244e-09,-3.43536e-13,-42597.9,-37.8276], Tmin=(1243.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-323.787,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = 'CH2(S)(24)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'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=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C[CH]OC[CH]CCOO(4185)',
    structure = SMILES('C[CH]OC[CH]CCOO'),
    E0 = (-28.8978,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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=[-0.823096,0.112339,-0.000126982,8.15495e-08,-2.17445e-11,-3307.3,38.2154], Tmin=(100,'K'), Tmax=(900.157,'K')), NASAPolynomial(coeffs=[13.2568,0.0497763,-2.27364e-05,4.34851e-09,-3.04923e-13,-5842.29,-28.2319], Tmin=(900.157,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-28.8978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCJCO) + radical(CCsJOCs)"""),
)

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=[3.48579,0.001334,-4.70054e-06,5.64393e-09,-2.06324e-12,3411.96,1.99789], Tmin=(100,'K'), Tmax=(1005.24,'K')), NASAPolynomial(coeffs=[2.88226,0.00103867,-2.35641e-07,1.40204e-11,6.3479e-16,3669.56,5.59047], Tmin=(1005.24,'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 = 'C[CH]OCC1CC(C)O1(4186)',
    structure = SMILES('C[CH]OCC1CC(C)O1'),
    E0 = (-165.339,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.559547,0.0887482,-4.36847e-05,-1.1627e-08,1.35537e-11,-19710.9,32.2611], Tmin=(100,'K'), Tmax=(915.64,'K')), NASAPolynomial(coeffs=[17.8663,0.0388806,-1.21632e-05,1.95186e-09,-1.27442e-13,-24369,-62.0195], Tmin=(915.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-165.339,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(511.34,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]C(CO[CH]C)C(C)OO(4187)',
    structure = SMILES('[CH2]C(CO[CH]C)C(C)OO'),
    E0 = (-65.835,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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=[-1.72917,0.13049,-0.000145327,9.06023e-08,-2.31582e-11,-7715.61,42.3678], Tmin=(100,'K'), Tmax=(943.534,'K')), NASAPolynomial(coeffs=[16.3896,0.053679,-2.32184e-05,4.32706e-09,-2.99128e-13,-11134.8,-43.9922], Tmin=(943.534,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-65.835,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CCsJOCs)"""),
)

species(
    label = 'CC(CC1COC1C)OO(3878)',
    structure = SMILES('CC(CC1COC1C)OO'),
    E0 = (-314.09,'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=[-0.993281,0.0959977,-4.36537e-05,-1.3912e-08,1.37469e-11,-37584.1,36.1736], Tmin=(100,'K'), Tmax=(950.005,'K')), NASAPolynomial(coeffs=[18.8796,0.0451765,-1.52843e-05,2.58238e-09,-1.73326e-13,-42842.5,-66.4851], Tmin=(950.005,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-314.09,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(557.07,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane)"""),
)

species(
    label = 'C[CH]OCC(O)CC(C)[O](4188)',
    structure = SMILES('C[CH]OCC(O)CC(C)[O]'),
    E0 = (-278.838,'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=[-1.58516,0.127239,-0.000137896,8.29843e-08,-2.05112e-11,-33339,41.7532], Tmin=(100,'K'), Tmax=(972.579,'K')), NASAPolynomial(coeffs=[16.4964,0.0528749,-2.32081e-05,4.37203e-09,-3.04533e-13,-36856.2,-44.9777], Tmin=(972.579,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-278.838,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCsJOCs) + radical(CC(C)OJ)"""),
)

species(
    label = 'CC(C[CH]C[O])OO(1415)',
    structure = SMILES('CC(C[CH]C[O])OO'),
    E0 = (-3.26997,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 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=[0.440355,0.0850928,-9.18186e-05,6.32857e-08,-1.92705e-11,-271.227,33.8278], Tmin=(100,'K'), Tmax=(774.499,'K')), NASAPolynomial(coeffs=[7.25758,0.0498845,-2.36296e-05,4.59078e-09,-3.24483e-13,-1327.22,2.68064], Tmin=(774.499,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.26997,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCJCO) + radical(CCOJ)"""),
)

species(
    label = 'CHCH3(T)(80)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.415,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438701,'amu*angstrom^2'), symmetry=1, barrier=(26.7686,'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=[3.8236,-0.000909219,3.21369e-05,-3.73465e-08,1.33084e-11,41371.4,7.10957], Tmin=(100,'K'), Tmax=(960.825,'K')), NASAPolynomial(coeffs=[4.30495,0.00943054,-3.2755e-06,5.95101e-10,-4.2729e-14,40709.1,1.84155], Tmin=(960.825,'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]O[CH]C(1245)',
    structure = SMILES('[CH2]O[CH]C'),
    E0 = (132.786,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,1071.68,3135.02],'cm^-1')),
        HinderedRotor(inertia=(0.569817,'amu*angstrom^2'), symmetry=1, barrier=(13.5453,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.589052,'amu*angstrom^2'), symmetry=1, barrier=(13.5435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.589118,'amu*angstrom^2'), symmetry=1, barrier=(13.545,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.07912,0.0410978,-4.15576e-05,2.34499e-08,-5.32469e-12,16040.6,15.834], Tmin=(100,'K'), Tmax=(1069.75,'K')), NASAPolynomial(coeffs=[8.97105,0.0153272,-5.42175e-06,9.29844e-10,-6.16822e-14,14566.1,-17.8801], Tmin=(1069.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(132.786,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CsJOCC) + radical(CCsJOCs)"""),
)

species(
    label = '[CH]CC(C)OO(863)',
    structure = SMILES('[CH]CC(C)OO'),
    E0 = (202.946,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10082,0.0630657,-5.47473e-05,2.52727e-08,-4.81692e-12,24513.6,24.135], Tmin=(100,'K'), Tmax=(1232.86,'K')), NASAPolynomial(coeffs=[11.8571,0.028167,-1.22867e-05,2.31216e-09,-1.60955e-13,21861.4,-30.0094], Tmin=(1232.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(202.946,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJ2_triplet)"""),
)

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,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], 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 = (-65.321,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (74.1935,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (43.5655,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (60.3412,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-12.2361,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (51.5404,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (94.1839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (43.463,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (124.176,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (100.575,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (83.42,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (35.3483,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-7.19156,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-35.8143,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-20.6346,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (102.618,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (23.4144,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (40.9945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (288.243,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-1.92084,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-56.953,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-56.953,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (390.023,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (10.5349,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (94.1001,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-57.0367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (45.973,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (340.623,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (335.732,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C[CH]OC[CH]CC(C)OO(3875)'],
    products = ['CH3CHO(36)', 'C=CCC(C)OO(1413)'],
    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[CH]OCC=CC(C)OO(4168)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    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)', 'C[CH]OC=CCC(C)OO(4169)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2821 used for Cds-OsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-OsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C=COC[CH]CC(C)OO(4170)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6.67e+12,'cm^3/(mol*s)'), n=0.1, Ea=(6.4601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2816 used for Cds-HH_Cds-OsH;HJ
Exact match found for rate rule [Cds-HH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2][CH]CC(C)OO(1416)', 'CH3CHO(36)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C[CH]OO(225)', 'C=CCO[CH]C(1820)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(532000,'cm^3/(mol*s)'), n=1.85, Ea=(23.8906,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Cds-HH_Cds-Cs\O2s/H;CsJ] for rate rule [Cds-HH_Cds-Cs\O2s/H;CsJ-OsCsH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C[CH]OCC[CH]C(C)OO(4171)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['C[CH]OC[CH]CC(C)OO(3875)'],
    products = ['C[CH]O[CH]CCC(C)OO(4165)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.4e-20,'s^-1'), n=9.13, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 341 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]COC[CH]CC(C)OO(4172)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(3.7e+13,'s^-1','+|-',2), n=-0.1, Ea=(158.364,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['CCO[CH][CH]CC(C)OO(4173)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.73726e+09,'s^-1'), n=1.185, Ea=(165.895,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_O;Y_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C[CH]OC[CH]CC(C)OO(3875)'],
    products = ['C[CH]OCCC[C](C)OO(4174)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.05815e+09,'s^-1'), n=0.95, Ea=(148.741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_OOH/Cs]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C(CCCO[CH]C)OO(4175)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(6.44e+09,'s^-1'), n=0.13, Ea=(86.6088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 131 used for R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SSS;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 = 'reaction13',
    reactants = ['[CH2][CH]OCCCC(C)OO(4176)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS13',
    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_1;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C[CH]OCCCC(C)O[O](4177)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(6.76e+10,'s^-1'), n=0.21, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 261 used for R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CCOC[CH][CH]C(C)OO(4178)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(0.0564,'s^-1'), n=3.28, Ea=(24.7274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5Hall;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R5HJ_1;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 = 'reaction16',
    reactants = ['CCOC[CH]C[C](C)OO(4179)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(4.8852e+09,'s^-1'), n=0.909873, Ea=(161.496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;C_rad_out_NonDe;Cs_H_out_H/NonDeC] for rate rule [R6HJ_2;C_rad_out_NDMustO;Cs_H_out_H/NonDeC]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]C(C[CH]COCC)OO(4180)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1062,'s^-1'), n=1.81, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7Hall;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R7HJ_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 = ['C[CH]OC[CH]CC(C)OO(3875)'],
    products = ['CCOC[CH]CC(C)O[O](4181)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(423.689,'s^-1'), n=2.58367, Ea=(106.315,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;C_rad_out_H/NonDeC;O_H_out] for rate rule [R8Hall;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2][CH]CC(C)OO(1416)', 'C[CH][O](347)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(7.35017e+06,'m^3/(mol*s)'), n=0.0284742, 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 = ['C[CH]OC[CH]CC(C)OO(3875)'],
    products = ['CCOC=CCC(C)OO(4182)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for R3radExo;Y_rad_NDe;XH_Rrad_NDe
Exact match found for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C[CH]OC[CH]CC(C)OO(3875)'],
    products = ['C=COCCCC(C)OO(4183)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(9.63e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C[CH]OC[CH]CC(C)OO(3875)'],
    products = ['CCOCC=CC(C)OO(4184)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CH2(S)(24)', 'C[CH]OC[CH]CCOO(4185)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(873476,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C/H2/CsO]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['C[CH]OC[CH]CC(C)OO(3875)'],
    products = ['OH(5)', 'C[CH]OCC1CC(C)O1(4186)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['[CH2]C(CO[CH]C)C(C)OO(4187)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS25',
    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 = 'reaction26',
    reactants = ['C[CH]OC[CH]CC(C)OO(3875)'],
    products = ['CC(CC1COC1C)OO(3878)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.82842712475
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C[CH]OC[CH]CC(C)OO(3875)'],
    products = ['C[CH]OCC(O)CC(C)[O](4188)'],
    transitionState = 'TS27',
    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 = 'reaction28',
    reactants = ['CC(C[CH]C[O])OO(1415)', 'CHCH3(T)(80)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -2.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]O[CH]C(1245)', '[CH]CC(C)OO(863)'],
    products = ['C[CH]OC[CH]CC(C)OO(3875)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

network(
    label = '927',
    isomers = [
        'C[CH]OC[CH]CC(C)OO(3875)',
    ],
    reactants = [
        ('CH3CHO(36)', 'C=CCC(C)OO(1413)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '927',
    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,
)

