species(
    label = '[O]C(C=[C]O)CCC=O(31283)',
    structure = SMILES('[O]C(C=[C]O)CCC=O'),
    E0 = (-58.376,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,200,800,1200,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.285317,0.0898015,-9.00331e-05,4.64552e-08,-9.52769e-12,-6862.95,38.0447], Tmin=(100,'K'), Tmax=(1181.97,'K')), NASAPolynomial(coeffs=[18.0288,0.0278236,-1.13795e-05,2.09251e-09,-1.44541e-13,-11192.3,-53.3722], Tmin=(1181.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.376,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(CC(C)OJ) + radical(C=CJO)"""),
)

species(
    label = 'HCCOH(50)',
    structure = SMILES('C#CO'),
    E0 = (80.0402,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3615,1277.5,1000,287.694,287.7,1588.42],'cm^-1')),
        HinderedRotor(inertia=(0.002037,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'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=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(80.0402,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'O=CCCC=O(5767)',
    structure = SMILES('O=CCCC=O'),
    E0 = (-309.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.18601,'amu*angstrom^2'), symmetry=1, barrier=(4.27673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186498,'amu*angstrom^2'), symmetry=1, barrier=(4.28796,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186203,'amu*angstrom^2'), symmetry=1, barrier=(4.28117,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3653.08,'J/mol'), sigma=(5.8998,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=570.60 K, Pc=40.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.98042,0.0494518,-6.06096e-05,5.52155e-08,-2.1639e-11,-37204.9,20.2227], Tmin=(100,'K'), Tmax=(774.657,'K')), NASAPolynomial(coeffs=[2.99129,0.0355848,-1.7014e-05,3.28724e-09,-2.30123e-13,-37102,17.2786], Tmin=(774.657,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-309.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH)"""),
)

species(
    label = '[O]C1CCC(C=[C]O)O1(31383)',
    structure = SMILES('[O]C1CCC(C=[C]O)O1'),
    E0 = (-74.8939,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.71984,0.0548035,1.70512e-05,-7.03363e-08,3.44699e-11,-8873.4,31.1334], Tmin=(100,'K'), Tmax=(912.053,'K')), NASAPolynomial(coeffs=[18.4878,0.0225461,-5.00384e-06,6.84313e-10,-4.56007e-14,-14013.9,-63.3639], Tmin=(912.053,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-74.8939,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Tetrahydrofuran) + radical(C=CJO) + radical(CCOJ)"""),
)

species(
    label = '[O]C1C=C(O)C([O])CC1(31342)',
    structure = SMILES('[O]C1C=C(O)C([O])CC1'),
    E0 = (-120.719,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.31345,0.0536153,4.32442e-05,-1.08031e-07,4.85274e-11,-14361.4,29.2625], Tmin=(100,'K'), Tmax=(950.435,'K')), NASAPolynomial(coeffs=[25.9419,0.0144343,-3.30992e-06,6.51818e-10,-5.874e-14,-22335,-109.396], Tmin=(950.435,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-120.719,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(CC(C)OJ) + radical(CC(C)OJ)"""),
)

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

species(
    label = '[O]C(C=C=O)CCC=O(21467)',
    structure = SMILES('[O]C(C=C=O)CCC=O'),
    E0 = (-182.53,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,2120,512.5,787.5,1380,1390,370,380,2900,435,3010,987.5,1337.5,450,1655,265.48,265.483,265.515,265.534],'cm^-1')),
        HinderedRotor(inertia=(0.137056,'amu*angstrom^2'), symmetry=1, barrier=(6.85473,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.13707,'amu*angstrom^2'), symmetry=1, barrier=(6.85464,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.137005,'amu*angstrom^2'), symmetry=1, barrier=(6.85484,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.271662,'amu*angstrom^2'), symmetry=1, barrier=(13.5848,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.191553,0.101029,-0.000152734,1.3142e-07,-4.50113e-11,-21810.9,32.5101], Tmin=(100,'K'), Tmax=(829.095,'K')), NASAPolynomial(coeffs=[9.13786,0.0417648,-1.97235e-05,3.73042e-09,-2.5575e-13,-22867.9,-7.79581], Tmin=(829.095,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-182.53,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-(Cdd-O2d)CsH) + group(Cds-OdCsH) + radical(CC(C)OJ)"""),
)

species(
    label = 'O=CCCC(=O)C=[C]O(31384)',
    structure = SMILES('O=CCCC(=O)C=[C]O'),
    E0 = (-227.539,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,375,552.5,462.5,1710,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,200,800,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00938149,0.0958357,-0.000140317,1.20059e-07,-4.17687e-11,-27230.6,34.3282], Tmin=(100,'K'), Tmax=(788.886,'K')), NASAPolynomial(coeffs=[8.79893,0.0420392,-2.04789e-05,3.95641e-09,-2.75735e-13,-28330.2,-4.17174], Tmin=(788.886,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-227.539,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(C=CJO)"""),
)

species(
    label = '[O]C(C#CO)CCC=O(31385)',
    structure = SMILES('[O]C(C#CO)CCC=O'),
    E0 = (-64.8432,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,2100,2250,500,550,3615,1277.5,1000,1380,1390,370,380,2900,435,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (127.118,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.438981,0.0808026,-8.15419e-05,4.51144e-08,-1.03177e-11,-7672.63,33.4194], Tmin=(100,'K'), Tmax=(1041.71,'K')), NASAPolynomial(coeffs=[12.3428,0.0350956,-1.57287e-05,2.9972e-09,-2.10311e-13,-10152.8,-24.4964], Tmin=(1041.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-64.8432,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CtH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(CC(C)OJ)"""),
)

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

species(
    label = 'O=CC=[C]O(7927)',
    structure = SMILES('O=CC=[C]O'),
    E0 = (-50.3872,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2782.5,750,1395,475,1775,1000,3615,1277.5,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.863385,'amu*angstrom^2'), symmetry=1, barrier=(19.8509,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.867004,'amu*angstrom^2'), symmetry=1, barrier=(19.9341,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0547,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.07538,0.0378629,-3.68212e-05,1.71722e-08,-3.11237e-12,-5987.17,18.3368], Tmin=(100,'K'), Tmax=(1345.13,'K')), NASAPolynomial(coeffs=[12.1029,0.00804362,-3.56807e-06,6.91135e-10,-4.92118e-14,-8684.77,-33.0129], Tmin=(1345.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-50.3872,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + radical(C=CJO)"""),
)

species(
    label = '[CH]=[C]O(172)',
    structure = SMILES('[CH]=[C]O'),
    E0 = (348.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3120,650,792.5,1650,1058.91,1059.8],'cm^-1')),
        HinderedRotor(inertia=(0.315045,'amu*angstrom^2'), symmetry=1, barrier=(7.24351,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.22339,0.0198737,-3.18466e-05,3.10436e-08,-1.17427e-11,41917.3,13.7606], Tmin=(100,'K'), Tmax=(829.31,'K')), NASAPolynomial(coeffs=[3.78101,0.0111997,-5.33323e-06,1.02849e-09,-7.13893e-14,42030.6,12.4155], Tmin=(829.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = '[O][CH]CCC=O(5764)',
    structure = SMILES('[O][CH]CCC=O'),
    E0 = (19.0721,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,180,180,2092.49],'cm^-1')),
        HinderedRotor(inertia=(0.166661,'amu*angstrom^2'), symmetry=1, barrier=(3.83187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164989,'amu*angstrom^2'), symmetry=1, barrier=(3.79342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.166144,'amu*angstrom^2'), symmetry=1, barrier=(3.81999,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.56305,0.0641173,-0.000107371,1.07453e-07,-4.10375e-11,2371.43,23.494], Tmin=(100,'K'), Tmax=(845.992,'K')), NASAPolynomial(coeffs=[1.74033,0.0387928,-1.90537e-05,3.64333e-09,-2.50242e-13,3217.68,27.8472], Tmin=(845.992,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.0721,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = '[O]C([CH]C=O)CCC=O(21469)',
    structure = SMILES('[O]C=CC([O])CCC=O'),
    E0 = (-156.658,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1066.67,1333.33,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.333802,0.0839608,-6.95489e-05,2.61732e-08,-3.10758e-12,-18675.9,36.5038], Tmin=(100,'K'), Tmax=(1121.76,'K')), NASAPolynomial(coeffs=[19.7884,0.0259481,-1.03473e-05,1.90794e-09,-1.3307e-13,-24054.8,-66.7391], Tmin=(1121.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-156.658,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'O=CCC[C](O)C=[C]O(31386)',
    structure = SMILES('O=CCC[C](O)C=[C]O'),
    E0 = (-112.109,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.409096,0.100126,-0.000124098,8.16885e-08,-2.14666e-11,-13327.5,38.115], Tmin=(100,'K'), Tmax=(928.883,'K')), NASAPolynomial(coeffs=[15.437,0.0318879,-1.39017e-05,2.59783e-09,-1.79701e-13,-16271.3,-37.1639], Tmin=(928.883,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-112.109,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(C2CsJOH) + radical(C=CJO)"""),
)

species(
    label = '[O]C([C]=CO)CCC=O(31387)',
    structure = SMILES('[O]C([C]=CO)CCC=O'),
    E0 = (-60.2784,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,200,800,1200,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.787973,0.0956985,-9.85934e-05,5.07461e-08,-1.01746e-11,-7069.28,37.1941], Tmin=(100,'K'), Tmax=(1223.76,'K')), NASAPolynomial(coeffs=[21.8177,0.0218091,-8.0246e-06,1.40684e-09,-9.51356e-14,-12602,-76.4297], Tmin=(1223.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-60.2784,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(CC(C)OJ) + radical(Cds_S)"""),
)

species(
    label = 'O=CC[CH]C(O)C=[C]O(31388)',
    structure = SMILES('O=CC[CH]C(O)C=[C]O'),
    E0 = (-88.8348,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3580,3650,1210,1345,900,1100,1685,370,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,200,800,1600],'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 = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.360292,0.089848,-9.17896e-05,4.78926e-08,-9.84837e-12,-10522.2,41.0015], Tmin=(100,'K'), Tmax=(1185.85,'K')), NASAPolynomial(coeffs=[18.8806,0.0249472,-9.69642e-06,1.7415e-09,-1.18934e-13,-15085.6,-55.1046], Tmin=(1185.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-88.8348,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(CCJCO) + radical(C=CJO)"""),
)

species(
    label = 'O=CCCC(O)[C]=[C]O(31389)',
    structure = SMILES('O=CCCC(O)[C]=[C]O'),
    E0 = (-50.895,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,1670,1700,300,440,3580,3650,1210,1345,900,1100,1380,1390,370,380,2900,435,200,800,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.286215,0.0960025,-0.000112006,6.91163e-08,-1.70501e-11,-5968.3,38.7212], Tmin=(100,'K'), Tmax=(986.742,'K')), NASAPolynomial(coeffs=[15.7125,0.0311475,-1.34166e-05,2.5067e-09,-1.7392e-13,-9125.63,-38.25], Tmin=(986.742,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-50.895,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(Cds_S)"""),
)

species(
    label = '[O][C](C=CO)CCC=O(31390)',
    structure = SMILES('[O]C(=C[CH]O)CCC=O'),
    E0 = (-271.721,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0227381,0.0821618,-7.39271e-05,3.44978e-08,-6.45649e-12,-32530.5,36.512], Tmin=(100,'K'), Tmax=(1282.89,'K')), NASAPolynomial(coeffs=[17.0756,0.0288496,-1.15922e-05,2.10465e-09,-1.43919e-13,-36917.5,-50.2369], Tmin=(1282.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-271.721,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(C=CCJO) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C[CH]CC(O)C=[C]O(31391)',
    structure = SMILES('[O]C=CCC(O)C=[C]O'),
    E0 = (-145.485,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.629182,0.0846833,-4.89668e-05,-1.60728e-08,1.76974e-11,-17315.4,39.1807], Tmin=(100,'K'), Tmax=(933.521,'K')), NASAPolynomial(coeffs=[26.4306,0.0121395,-2.14334e-06,2.94008e-10,-2.37025e-14,-24258.8,-99.6352], Tmin=(933.521,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-145.485,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=COJ)"""),
)

species(
    label = '[O]C([CH]CC=O)C=CO(31392)',
    structure = SMILES('[O]C([CH]CC=O)C=CO'),
    E0 = (-98.2182,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.457768,0.0847269,-6.1429e-05,7.65044e-09,6.22057e-12,-11640.5,38.029], Tmin=(100,'K'), Tmax=(974.231,'K')), NASAPolynomial(coeffs=[22.5601,0.0196776,-6.62891e-06,1.18707e-09,-8.51655e-14,-17523.4,-79.5924], Tmin=(974.231,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-98.2182,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

species(
    label = 'O=[C]CCC(O)C=[C]O(31393)',
    structure = SMILES('O=[C]CCC(O)C=[C]O'),
    E0 = (-128.776,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.488836,0.0963753,-0.000109658,6.4164e-08,-1.47708e-11,-15324.5,39.7868], Tmin=(100,'K'), Tmax=(1064.06,'K')), NASAPolynomial(coeffs=[18.2851,0.0257991,-1.01653e-05,1.82731e-09,-1.24547e-13,-19319.7,-51.9519], Tmin=(1064.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-128.776,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CCCJ=O)"""),
)

species(
    label = '[O]C(C=CO)C[CH]C=O(31394)',
    structure = SMILES('[O]C=CCC([O])C=CO'),
    E0 = (-154.869,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.681054,0.0789848,-1.63395e-05,-5.97344e-08,3.54877e-11,-18435.7,36.0466], Tmin=(100,'K'), Tmax=(926.563,'K')), NASAPolynomial(coeffs=[30.5084,0.00621649,1.29174e-06,-3.45725e-10,1.70494e-14,-26871.6,-126.379], Tmin=(926.563,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-154.869,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'O=[C][CH]C(O)CCC=O(21471)',
    structure = SMILES('O=[C][CH]C(O)CCC=O'),
    E0 = (-170.071,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0194472,0.0955105,-0.00013322,1.09974e-07,-3.71251e-11,-20316.9,38.2592], Tmin=(100,'K'), Tmax=(797.332,'K')), NASAPolynomial(coeffs=[9.12687,0.0424096,-1.97471e-05,3.74598e-09,-2.58639e-13,-21546,-2.35658], Tmin=(797.332,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-170.071,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(CCJCO) + radical(CCCJ=O)"""),
)

species(
    label = '[O]C(C=CO)CC[C]=O(31395)',
    structure = SMILES('[O]C(C=CO)CC[C]=O'),
    E0 = (-138.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.13623,0.0976453,-0.00010114,5.13965e-08,-1.00112e-11,-16418.8,38.7924], Tmin=(100,'K'), Tmax=(1328.39,'K')), NASAPolynomial(coeffs=[24.5877,0.0161866,-4.64145e-06,7.00931e-10,-4.3854e-14,-22900.2,-91.287], Tmin=(1328.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-138.16,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(CC(C)OJ) + radical(CCCJ=O)"""),
)

species(
    label = 'O[C]=CC1CC[CH]OO1(31396)',
    structure = SMILES('O[C]=CC1CC[CH]OO1'),
    E0 = (128.179,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.271181,0.0590573,2.74495e-05,-9.78649e-08,4.88723e-11,15572.3,30.8059], Tmin=(100,'K'), Tmax=(896,'K')), NASAPolynomial(coeffs=[24.6818,0.0124517,1.05737e-06,-5.38279e-10,3.9611e-14,8694.32,-98.2516], Tmin=(896,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(128.179,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(12dioxane) + radical(C=CJO) + radical(CCsJOOC)"""),
)

species(
    label = '[O]C1C=C(O)O[CH]CC1(31356)',
    structure = SMILES('[O]C1C=C(O)O[CH]CC1'),
    E0 = (-69.6674,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.42171,0.0363856,0.000173891,-3.13799e-07,1.41779e-10,-8162.46,30.1783], Tmin=(100,'K'), Tmax=(899.024,'K')), NASAPolynomial(coeffs=[52.8583,-0.0386656,2.88095e-05,-5.77292e-09,3.84776e-13,-24289.5,-257.607], Tmin=(899.024,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-69.6674,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + ring(Cycloheptane) + radical(CCsJOC(O)) + radical(CC(C)OJ)"""),
)

species(
    label = 'O=CCCC(=O)C=CO(31397)',
    structure = SMILES('O=CCCC(=O)C=CO'),
    E0 = (-467.283,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.124878,0.0899789,-9.76883e-05,5.83684e-08,-1.4419e-11,-56065.6,30.8017], Tmin=(100,'K'), Tmax=(968.034,'K')), NASAPolynomial(coeffs=[12.5692,0.0385577,-1.80092e-05,3.49472e-09,-2.47531e-13,-58474.8,-28.8305], Tmin=(968.034,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-467.283,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-OdCsH) + group(Cds-CdsOsH)"""),
)

species(
    label = 'O=C=CC(O)CCC=O(21481)',
    structure = SMILES('O=C=CC(O)CCC=O'),
    E0 = (-412.891,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.355896,0.105036,-0.000158652,1.3639e-07,-4.65373e-11,-49511.3,33.292], Tmin=(100,'K'), Tmax=(837.102,'K')), NASAPolynomial(coeffs=[9.24422,0.0434858,-2.02671e-05,3.80778e-09,-2.59887e-13,-50569.3,-8.03503], Tmin=(837.102,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-412.891,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-(Cdd-O2d)CsH) + group(Cds-OdCsH)"""),
)

species(
    label = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CCC([O])C=[C]O(16325)',
    structure = SMILES('CCC([O])C=[C]O'),
    E0 = (48.2036,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1685,370,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,262.25,262.253,262.253],'cm^-1')),
        HinderedRotor(inertia=(0.00245106,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.313677,'amu*angstrom^2'), symmetry=1, barrier=(15.3091,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.313679,'amu*angstrom^2'), symmetry=1, barrier=(15.3091,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.313669,'amu*angstrom^2'), symmetry=1, barrier=(15.3091,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4287.55,'J/mol'), sigma=(7.04051,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=669.70 K, Pc=27.88 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.551153,0.0642648,-3.54013e-05,-7.77206e-09,9.80892e-12,5932.18,30.7637], Tmin=(100,'K'), Tmax=(962.166,'K')), NASAPolynomial(coeffs=[18.1088,0.018324,-5.95305e-06,1.04444e-09,-7.42831e-14,1301.35,-59.7716], Tmin=(962.166,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(48.2036,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CC(C)OJ)"""),
)

species(
    label = 'O=CCCC1C=C(O)O1(31364)',
    structure = SMILES('O=CCCC1C=C(O)O1'),
    E0 = (-324.993,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.299751,0.0778104,-3.73155e-05,-1.84874e-08,1.54481e-11,-38917.8,29.5175], Tmin=(100,'K'), Tmax=(973.461,'K')), NASAPolynomial(coeffs=[23.3866,0.0191482,-6.50396e-06,1.21495e-09,-9.0731e-14,-45361.4,-93.5285], Tmin=(973.461,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-324.993,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + ring(Cyclobutene)"""),
)

species(
    label = 'C=COCC([O])C=[C]O(31398)',
    structure = SMILES('C=COCC([O])C=[C]O'),
    E0 = (-16.7796,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.944491,0.089282,-5.00161e-05,-2.26086e-08,2.1826e-11,-1822.08,37.4574], Tmin=(100,'K'), Tmax=(927.173,'K')), NASAPolynomial(coeffs=[29.5008,0.00816571,-4.84314e-08,-1.05617e-10,3.09952e-15,-9626.73,-118.765], Tmin=(927.173,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.7796,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(C=CJO)"""),
)

species(
    label = '[O]C(C=[C]O)CC=CO(31399)',
    structure = SMILES('[O]C(C=[C]O)CC=CO'),
    E0 = (-56.587,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,1685,370,3580,3650,1210,1345,900,1100,1380,1390,370,380,2900,435,200,800,1200,1600],'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 = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.88169,0.0876932,-4.6514e-05,-2.7388e-08,2.41467e-11,-6611.78,38.4858], Tmin=(100,'K'), Tmax=(918.468,'K')), NASAPolynomial(coeffs=[29.6824,0.00655327,1.12637e-06,-3.62365e-10,2.20422e-14,-14418.2,-118.302], Tmin=(918.468,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-56.587,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(CC(C)OJ)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'O=CCC[CH]C=[C]O(31400)',
    structure = SMILES('O=CCC[CH]C=[C]O'),
    E0 = (25.1826,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,200,800,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.388438,0.0746869,-6.64706e-05,3.11327e-08,-5.89319e-12,3162.7,31.4443], Tmin=(100,'K'), Tmax=(1263.31,'K')), NASAPolynomial(coeffs=[15.0393,0.028298,-1.13904e-05,2.0661e-09,-1.41113e-13,-539.021,-42.6622], Tmin=(1263.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(25.1826,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(Allyl_S) + radical(C=CJO)"""),
)

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 = (-58.376,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-31.9901,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-35.4253,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (59.9685,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (16.4703,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (162.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-11.0925,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (94.4937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (121.797,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (104.403,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (67.084,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (173.779,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (16.7272,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (72.8745,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (91.9693,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (43.7693,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-14.0675,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-25.639,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-19.5961,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (35.2006,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (3.93136,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (367.382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (128.179,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-7.49023,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (5.02411,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-33.4028,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (286.717,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (-50.0917,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (297.02,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (87.2797,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (268.187,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['HCCOH(50)', 'O=CCCC=O(5767)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['[O]C1CCC(C=[C]O)O1(31383)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(132522,'s^-1'), n=1.48406, Ea=(26.3859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonylbond_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['[O]C1C=C(O)C([O])CC1(31342)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(24134.6,'s^-1'), n=1.34484, Ea=(22.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_RSSR;multiplebond_intra;radadd_intra] for rate rule [R7_DSSS_CO;carbonylbond_intra_H;radadd_intra_cdsingleNd]
Euclidian distance = 4.89897948557
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[O]C(C=C=O)CCC=O(21467)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'O=CCCC(=O)C=[C]O(31384)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.97e+07,'cm^3/(mol*s)'), n=1.88, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2826 used for CO-CdCs_O;HJ
Exact match found for rate rule [CO-CdCs_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)', '[O]C(C#CO)CCC=O(31385)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH2CH2CHO(560)', 'O=CC=[C]O(7927)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CdH_O;CsJ-CsHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=[C]O(172)', 'O=CCCC=O(5767)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.0403742,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['HCCOH(50)', '[O][CH]CCC=O(5764)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(0.523563,'m^3/(mol*s)'), n=2.10494, Ea=(22.6844,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['[O]C([CH]C=O)CCC=O(21469)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.96519e+09,'s^-1'), n=1.05826, Ea=(162.779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;XH_out] for rate rule [R2H_S;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['O=CCC[C](O)C=[C]O(31386)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(3.66008e+10,'s^-1'), n=0.776642, Ea=(125.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_noH] + [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_noH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[O]C([C]=CO)CCC=O(31387)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.231e+11,'s^-1'), n=0.765, Ea=(234.057,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 82 used for R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['O=CC[CH]C(O)C=[C]O(31388)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(5.71,'s^-1'), n=3.021, Ea=(105.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 319 used for R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['O=CCCC(O)[C]=[C]O(31389)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(117344,'s^-1'), n=2.01217, Ea=(123.77,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS_Cs;Y_rad_out;O_H_out] + [R3H_SS_Cs;Cd_rad_out;XH_out] for rate rule [R3H_SS_Cs;Cd_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['[O][C](C=CO)CCC=O(31390)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(4.96975e+09,'s^-1'), n=0.933333, Ea=(150.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleNd;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['O=C[CH]CC(O)C=[C]O(31391)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(363473,'s^-1'), n=1.92229, Ea=(102.145,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;O_rad_out;Cs_H_out_H/CO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['[O]C([CH]CC=O)C=CO(31392)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;Cs_H_out_1H] for rate rule [R4H_DSS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['O=[C]CCC(O)C=[C]O(31393)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(214655,'s^-1'), n=1.70206, Ea=(32.737,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;O_rad_out;XH_out] for rate rule [R5H_CCC_O;O_rad_out;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['[O]C(C=CO)C[CH]C=O(31394)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(13813.5,'s^-1'), n=1.88327, Ea=(38.7799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R5H_DSSS;Cd_rad_out_singleNd;Cs_H_out_H/CO]
Euclidian distance = 3.74165738677
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['O=[C][CH]C(O)CCC=O(21471)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(36450.5,'s^-1'), n=1.97932, Ea=(93.5766,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;O_rad_out;XH_out] for rate rule [R5HJ_3;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['[O]C(C=CO)CC[C]=O(31395)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(13085.7,'s^-1'), n=1.78967, Ea=(62.3074,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSSR;Y_rad_out;XH_out] for rate rule [R6H_DSSSS;Cd_rad_out_singleNd;CO_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH]=[C]O(172)', '[O][CH]CCC=O(5764)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['O[C]=CC1CC[CH]OO1(31396)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(463580,'s^-1'), n=1.14062, Ea=(186.555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonyl_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic
Ea raised from 183.0 to 186.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction24',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['[O]C1C=C(O)O[CH]CC1(31356)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(5.649e+12,'s^-1'), n=0.287, Ea=(50.8858,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_linear;carbonyl_intra_H;radadd_intra] for rate rule [R7_linear;carbonyl_intra_H;radadd_intra_cdsingleNd]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['O=CCCC(=O)C=CO(31397)'],
    transitionState = 'TS25',
    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 = 'reaction26',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['O=C=CC(O)CCC=O(21481)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2.1261e+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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CO(12)', 'CCC([O])C=[C]O(16325)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 4 used for CO;C_pri/NonDeC
Exact match found for rate rule [CO;C_pri/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[O]C(C=[C]O)CCC=O(31283)'],
    products = ['O=CCCC1C=C(O)O1(31364)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSD;O_rad;CdsinglepriND_rad_out]
Euclidian distance = 2.44948974278
family: Birad_recombination"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=COCC([O])C=[C]O(31398)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 7 used for R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C
Exact match found for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[O]C(C=[C]O)CC=CO(31399)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction31',
    reactants = ['O(4)', 'O=CCC[CH]C=[C]O(31400)'],
    products = ['[O]C(C=[C]O)CCC=O(31283)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '4978',
    isomers = [
        '[O]C(C=[C]O)CCC=O(31283)',
    ],
    reactants = [
        ('HCCOH(50)', 'O=CCCC=O(5767)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4978',
    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,
)

