species(
    label = 'CCC([O])C([O])O(11392)',
    structure = SMILES('CCC([O])C([O])O'),
    E0 = (-220.767,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,212.39,212.393,212.393,2800.92],'cm^-1')),
        HinderedRotor(inertia=(0.00373702,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00373706,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00373701,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.558829,'amu*angstrom^2'), symmetry=1, barrier=(17.8891,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.11935,0.0688283,-7.43642e-05,5.05808e-08,-1.50964e-11,-26453.3,28.8512], Tmin=(100,'K'), Tmax=(791.097,'K')), NASAPolynomial(coeffs=[6.9304,0.0394443,-1.86459e-05,3.62347e-09,-2.56237e-13,-27372.7,2.17834], Tmin=(791.097,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-220.767,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCOJ)"""),
)

species(
    label = 'HOCHO(59)',
    structure = SMILES('O=CO'),
    E0 = (-389.211,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1051.41,1051.94,1052.55,2787.25,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00861396,'amu*angstrom^2'), symmetry=1, barrier=(6.76824,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4005.91,'J/mol'), sigma=(3.626,'angstroms'), dipoleMoment=(1.7,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.89836,-0.00355878,3.55205e-05,-4.385e-08,1.71078e-11,-46778.6,7.34954], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.61383,0.00644964,-2.29083e-06,3.6716e-10,-2.18737e-14,-45330.3,0.847884], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-389.211,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HOCHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C2H5CHO(70)',
    structure = SMILES('CCC=O'),
    E0 = (-204.33,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(0.207559,'amu*angstrom^2'), symmetry=1, barrier=(4.77219,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.208362,'amu*angstrom^2'), symmetry=1, barrier=(4.79065,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3133.67,'J/mol'), sigma=(5.35118,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.47 K, Pc=46.4 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.90578,0.0240644,-7.06356e-06,-9.81837e-10,5.55825e-13,-24535.9,13.5806], Tmin=(100,'K'), Tmax=(1712.49,'K')), NASAPolynomial(coeffs=[7.69109,0.0189242,-7.84934e-06,1.38273e-09,-8.99057e-14,-27060.1,-14.6647], Tmin=(1712.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-204.33,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""propanal""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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

species(
    label = 'CCC(=O)C([O])O(11574)',
    structure = SMILES('CCC(=O)C([O])O'),
    E0 = (-374.366,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,3615,1277.5,1000,1380,1390,370,380,2900,435,214.497,1592.09,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00366396,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.310634,'amu*angstrom^2'), symmetry=1, barrier=(10.1426,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.310642,'amu*angstrom^2'), symmetry=1, barrier=(10.1426,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.310674,'amu*angstrom^2'), symmetry=1, barrier=(10.1427,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (103.097,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.06367,0.0702375,-9.47739e-05,7.96619e-08,-2.77969e-11,-44925.5,28.1307], Tmin=(100,'K'), Tmax=(787.846,'K')), NASAPolynomial(coeffs=[6.58624,0.0357236,-1.67338e-05,3.19334e-09,-2.21563e-13,-45594.7,4.07975], Tmin=(787.846,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-374.366,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(C=OCOJ)"""),
)

species(
    label = 'CCC([O])C(=O)O(11575)',
    structure = SMILES('CCC([O])C(=O)O'),
    E0 = (-418.938,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (103.097,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.27686,0.0510586,-2.34839e-05,-3.16965e-09,3.93642e-12,-50281.2,28.3171], Tmin=(100,'K'), Tmax=(1106.01,'K')), NASAPolynomial(coeffs=[12.5671,0.0259515,-1.076e-05,2.01596e-09,-1.41472e-13,-53740.4,-31.6377], Tmin=(1106.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-418.938,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ)"""),
)

species(
    label = 'C2H5(29)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.6,1642.82,1642.96,3622.23,3622.39],'cm^-1')),
        HinderedRotor(inertia=(0.866817,'amu*angstrom^2'), symmetry=1, barrier=(19.9298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.0611,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2097.75,'J/mol'), sigma=(4.302,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(107.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""C2H5""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[O]C(O)C=O(4774)',
    structure = SMILES('[O]C(O)C=O'),
    E0 = (-294.078,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,3550.67],'cm^-1')),
        HinderedRotor(inertia=(0.0510999,'amu*angstrom^2'), symmetry=1, barrier=(2.09244,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.625001,'amu*angstrom^2'), symmetry=1, barrier=(14.37,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (75.0434,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.73016,0.0299168,-2.84183e-05,1.57731e-08,-3.78628e-12,-35325.3,19.2328], Tmin=(100,'K'), Tmax=(971.508,'K')), NASAPolynomial(coeffs=[6.01114,0.0164081,-7.56104e-06,1.46047e-09,-1.03199e-13,-35962.9,3.49881], Tmin=(971.508,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-294.078,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ)"""),
)

species(
    label = '[O][CH]O(171)',
    structure = SMILES('[O][CH]O'),
    E0 = (5.37818,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,1989.68],'cm^-1')),
        HinderedRotor(inertia=(0.0937094,'amu*angstrom^2'), symmetry=1, barrier=(2.15456,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40204,0.0209571,-4.96202e-05,5.95355e-08,-2.44634e-11,660.882,10.3084], Tmin=(100,'K'), Tmax=(868.739,'K')), NASAPolynomial(coeffs=[-0.343229,0.0179325,-9.40003e-06,1.81361e-09,-1.23835e-13,2076.48,32.2523], Tmin=(868.739,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.37818,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + radical(OCJO) + radical(OCOJ)"""),
)

species(
    label = 'CC[CH][O](563)',
    structure = SMILES('CC[CH][O]'),
    E0 = (133.127,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,298.357,1774.23],'cm^-1')),
        HinderedRotor(inertia=(0.129074,'amu*angstrom^2'), symmetry=1, barrier=(8.14273,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00364816,'amu*angstrom^2'), symmetry=1, barrier=(8.14268,'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=[3.1585,0.0245341,-8.42945e-06,1.83944e-10,2.32791e-13,16036.2,14.3859], Tmin=(100,'K'), Tmax=(2077.96,'K')), NASAPolynomial(coeffs=[11.8474,0.0146996,-6.30487e-06,1.09829e-09,-6.9226e-14,10937.4,-37.4679], Tmin=(2077.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.127,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(CCsJOH)"""),
)

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

species(
    label = 'CCC([O])C=O(10833)',
    structure = SMILES('CCC([O])C=O'),
    E0 = (-153.252,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,728.565,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0133711,'amu*angstrom^2'), symmetry=1, barrier=(4.98983,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.714663,'amu*angstrom^2'), symmetry=1, barrier=(16.4315,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.7158,'amu*angstrom^2'), symmetry=1, barrier=(16.4576,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.78185,0.0407275,-1.0197e-05,-1.25231e-08,6.72473e-12,-18345.2,25.1938], Tmin=(100,'K'), Tmax=(1058.66,'K')), NASAPolynomial(coeffs=[10.6252,0.0237944,-9.55575e-06,1.77796e-09,-1.24964e-13,-21141.2,-22.3363], Tmin=(1058.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-153.252,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(C=OCOJ)"""),
)

species(
    label = 'CC[C](O)C([O])O(11576)',
    structure = SMILES('CC[C](O)C([O])O'),
    E0 = (-274.5,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.546778,0.0848678,-0.000130386,1.17084e-07,-4.16283e-11,-32899,30.5033], Tmin=(100,'K'), Tmax=(832.077,'K')), NASAPolynomial(coeffs=[6.40553,0.0399062,-1.90522e-05,3.62214e-09,-2.48933e-13,-33292.5,6.80931], Tmin=(832.077,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-274.5,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(C2CsJOH)"""),
)

species(
    label = 'CCC([O])[C](O)O(11577)',
    structure = SMILES('CCC([O])[C](O)O'),
    E0 = (-241.226,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.759501,0.072888,-7.5304e-05,4.23075e-08,-9.72939e-12,-28897.4,29.2657], Tmin=(100,'K'), Tmax=(1042.29,'K')), NASAPolynomial(coeffs=[12.0388,0.0296014,-1.30086e-05,2.46225e-09,-1.72257e-13,-31248.6,-25.6175], Tmin=(1042.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-241.226,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(Cs_P) + radical(CC(C)OJ)"""),
)

species(
    label = 'C[CH]C(O)C([O])O(11578)',
    structure = SMILES('C[CH]C(O)C([O])O'),
    E0 = (-251.226,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,211.525,836.048,1654.94],'cm^-1')),
        HinderedRotor(inertia=(0.136891,'amu*angstrom^2'), symmetry=1, barrier=(3.53514,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136891,'amu*angstrom^2'), symmetry=1, barrier=(3.53514,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136891,'amu*angstrom^2'), symmetry=1, barrier=(3.53514,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136891,'amu*angstrom^2'), symmetry=1, barrier=(3.53514,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.136891,'amu*angstrom^2'), symmetry=1, barrier=(3.53514,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14425,0.0677038,-7.203e-05,4.66356e-08,-1.30423e-11,-30116.9,31.4492], Tmin=(100,'K'), Tmax=(845.985,'K')), NASAPolynomial(coeffs=[7.70664,0.036676,-1.70161e-05,3.28341e-09,-2.31432e-13,-31227.3,0.886926], Tmin=(845.985,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-251.226,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCJCO)"""),
)

species(
    label = 'CCC(O)[C]([O])O(11579)',
    structure = SMILES('CCC(O)[C]([O])O'),
    E0 = (-245.881,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39412,0.0668244,-5.35377e-05,-1.28134e-08,3.81293e-11,-29488.4,28.8506], Tmin=(100,'K'), Tmax=(512.589,'K')), NASAPolynomial(coeffs=[7.14669,0.0383248,-1.81032e-05,3.48272e-09,-2.43479e-13,-30293.4,2.84173], Tmin=(512.589,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-245.881,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(Cs_P)"""),
)

species(
    label = 'CC[C]([O])C(O)O(11580)',
    structure = SMILES('CC[C]([O])C(O)O'),
    E0 = (-269.844,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.505983,0.0815695,-0.000104091,7.4982e-08,-2.20571e-11,-32333.2,28.9158], Tmin=(100,'K'), Tmax=(825.577,'K')), NASAPolynomial(coeffs=[10.6633,0.0323566,-1.46768e-05,2.77919e-09,-1.92929e-13,-34010.4,-18.1407], Tmin=(825.577,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-269.844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

species(
    label = 'C[CH]C([O])C(O)O(11581)',
    structure = SMILES('C[CH]C([O])C(O)O'),
    E0 = (-246.57,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.729126,0.0692341,-6.45545e-05,3.16787e-08,-6.28084e-12,-29535.5,31.1768], Tmin=(100,'K'), Tmax=(1208.42,'K')), NASAPolynomial(coeffs=[13.8307,0.0258666,-1.07228e-05,1.98062e-09,-1.3685e-13,-32702,-34.5109], Tmin=(1208.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-246.57,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCJCO) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]CC(O)C([O])O(11582)',
    structure = SMILES('[CH2]CC(O)C([O])O'),
    E0 = (-245.881,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3580,3650,1210,1345,900,1100,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800,1600],'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 = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39412,0.0668244,-5.35377e-05,-1.28134e-08,3.81293e-11,-29488.4,29.9493], Tmin=(100,'K'), Tmax=(512.589,'K')), NASAPolynomial(coeffs=[7.14669,0.0383248,-1.81032e-05,3.48272e-09,-2.43479e-13,-30293.4,3.94035], Tmin=(512.589,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-245.881,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(RCCJ)"""),
)

species(
    label = 'CCC(O)C([O])[O](11583)',
    structure = SMILES('CCC(O)C([O])[O]'),
    E0 = (-225.423,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.06955,0.0733406,-0.000105669,1.00457e-07,-3.86519e-11,-27015.2,29.3685], Tmin=(100,'K'), Tmax=(804.875,'K')), NASAPolynomial(coeffs=[2.87276,0.0466262,-2.27974e-05,4.41143e-09,-3.07546e-13,-26730.4,24.6327], Tmin=(804.875,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-225.423,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCOJ)"""),
)

species(
    label = '[CH2]CC([O])C(O)O(11584)',
    structure = SMILES('[CH2]CC([O])C(O)O'),
    E0 = (-241.226,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.759501,0.072888,-7.5304e-05,4.23075e-08,-9.72939e-12,-28897.4,30.3643], Tmin=(100,'K'), Tmax=(1042.29,'K')), NASAPolynomial(coeffs=[12.0388,0.0296014,-1.30086e-05,2.46225e-09,-1.72257e-13,-31248.6,-24.5189], Tmin=(1042.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-241.226,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(RCCJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'CCC(=O)C(O)O(11585)',
    structure = SMILES('CCC(=O)C(O)O'),
    E0 = (-618.099,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.02234,0.0705871,-8.08298e-05,5.65228e-08,-1.6894e-11,-74237.5,26.8196], Tmin=(100,'K'), Tmax=(798.77,'K')), NASAPolynomial(coeffs=[7.80593,0.0366172,-1.70385e-05,3.28189e-09,-2.30677e-13,-75321.2,-4.38318], Tmin=(798.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-618.099,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsCs)"""),
)

species(
    label = 'CCC(O)C(=O)O(11586)',
    structure = SMILES('CCC(O)C(=O)O'),
    E0 = (-662.671,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.07784,0.0535222,-1.82359e-05,-1.29262e-08,8.07037e-12,-79586.5,28.2489], Tmin=(100,'K'), Tmax=(1053.49,'K')), NASAPolynomial(coeffs=[13.9276,0.0265369,-1.0858e-05,2.05067e-09,-1.45803e-13,-83503.9,-40.1556], Tmin=(1053.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-662.671,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CC([O])C([O])O(1195)',
    structure = SMILES('CC([O])C([O])O'),
    E0 = (-196.987,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,359.579,359.579,2096.64],'cm^-1')),
        HinderedRotor(inertia=(0.0013038,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0993115,'amu*angstrom^2'), symmetry=1, barrier=(9.11202,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0993116,'amu*angstrom^2'), symmetry=1, barrier=(9.11203,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (90.0779,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4514.4,'J/mol'), sigma=(7.28306,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=705.14 K, Pc=26.52 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.85156,0.0526616,-5.32421e-05,2.76846e-08,-2.87383e-12,-23619.7,23.9972], Tmin=(100,'K'), Tmax=(591.684,'K')), NASAPolynomial(coeffs=[6.00514,0.0310489,-1.48461e-05,2.8955e-09,-2.05023e-13,-24224.4,5.1816], Tmin=(591.684,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-196.987,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'CCC1OOC1O(11396)',
    structure = SMILES('CCC1OOC1O'),
    E0 = (-276.146,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.19458,0.0582869,-3.95475e-05,1.34734e-08,-1.88331e-12,-33109.3,21.7624], Tmin=(100,'K'), Tmax=(1622.24,'K')), NASAPolynomial(coeffs=[13.1877,0.0287151,-1.22038e-05,2.23629e-09,-1.51571e-13,-37000.4,-41.8995], Tmin=(1622.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-276.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(12dioxetane)"""),
)

species(
    label = 'CCC([O])[CH]OO(11587)',
    structure = SMILES('CCC([O])[CH]OO'),
    E0 = (13.8464,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.743165,0.0765238,-8.37386e-05,5.28236e-08,-1.40297e-11,1778.42,27.0919], Tmin=(100,'K'), Tmax=(897.413,'K')), NASAPolynomial(coeffs=[9.69334,0.0366321,-1.70631e-05,3.29385e-09,-2.32244e-13,171.958,-15.1191], Tmin=(897.413,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(13.8464,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'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-CsOsHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCsJOOH)"""),
)

species(
    label = 'CCC([CH][O])OO(11588)',
    structure = SMILES('CCC([CH][O])OO'),
    E0 = (0.906094,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (104.105,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.425371,0.0869197,-0.000128701,1.13583e-07,-4.04154e-11,229.684,28.6673], Tmin=(100,'K'), Tmax=(810.148,'K')), NASAPolynomial(coeffs=[6.88216,0.0416622,-2.01367e-05,3.86375e-09,-2.67722e-13,-377.483,1.58595], Tmin=(810.148,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(0.906094,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'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-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH) + radical(CCOJ)"""),
)

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 = 'CC[CH]C([O])O(4406)',
    structure = SMILES('CC[CH]C([O])O'),
    E0 = (-78.7553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,3615,1277.5,1000,1380,1390,370,380,2900,435,1427.31,1427.42,4000],'cm^-1')),
        HinderedRotor(inertia=(0.074453,'amu*angstrom^2'), symmetry=1, barrier=(8.12427,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0744914,'amu*angstrom^2'), symmetry=1, barrier=(8.12436,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0744491,'amu*angstrom^2'), symmetry=1, barrier=(8.12399,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.236618,'amu*angstrom^2'), symmetry=1, barrier=(25.7923,'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=[2.02234,0.0485528,-3.27868e-05,1.24809e-08,-2.21444e-12,-9405.25,25.9259], Tmin=(100,'K'), Tmax=(1169.87,'K')), NASAPolynomial(coeffs=[5.75468,0.0357914,-1.64243e-05,3.15664e-09,-2.21871e-13,-10278.5,7.33389], Tmin=(1169.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-78.7553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCJCO) + radical(CCOJ)"""),
)

species(
    label = 'CCC([O])[CH]O(10835)',
    structure = SMILES('CCC([O])[CH]O'),
    E0 = (-65.9433,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,3615,1277.5,1000,1380,1390,370,380,2900,435,180,1036.54,2741.46],'cm^-1')),
        HinderedRotor(inertia=(0.595264,'amu*angstrom^2'), symmetry=1, barrier=(13.6863,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.595356,'amu*angstrom^2'), symmetry=1, barrier=(13.6884,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.595443,'amu*angstrom^2'), symmetry=1, barrier=(13.6904,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0645559,'amu*angstrom^2'), symmetry=1, barrier=(13.6905,'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=[1.06969,0.0666253,-7.11628e-05,4.30287e-08,-1.0743e-11,-7827.45,24.5489], Tmin=(100,'K'), Tmax=(961.834,'K')), NASAPolynomial(coeffs=[10.1275,0.0289564,-1.24177e-05,2.31139e-09,-1.59832e-13,-9569.88,-18.7974], Tmin=(961.834,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-65.9433,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH) + radical(CC(C)OJ)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (-220.767,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-91.1317,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-160.641,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-158.171,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-142.865,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-198.929,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-30.1541,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-55.0967,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-62.7306,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-145.664,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-145.486,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-145.486,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-166.877,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-162.201,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-115.126,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-188.927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (138.505,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-157.367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-157.367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (222.875,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-212.483,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (106.591,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (108.017,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (164.249,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (177.062,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CCC([O])C([O])O(11392)'],
    products = ['HOCHO(59)', 'C2H5CHO(70)'],
    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)', 'CCC(=O)C([O])O(11574)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(0.0366254,'m^3/(mol*s)'), n=1.743, Ea=(71.4418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsCs_O;YJ] for rate rule [CO-CsCs_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'CCC([O])C(=O)O(11575)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.83701,'m^3/(mol*s)'), n=1.71338, Ea=(46.5052,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;HJ] + [CO-NdNd_O;YJ] for rate rule [CO-NdNd_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C2H5(29)', '[O]C(O)C=O(4774)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CsH_O;CsJ-CsHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H5CHO(70)', '[O][CH]O(171)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0201871,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['HOCHO(59)', 'CC[CH][O](563)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.87291,'m^3/(mol*s)'), n=1.39198, Ea=(57.1551,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;CJ] + [CO-NdH_O;YJ] for rate rule [CO-NdH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['OH(5)', 'CCC([O])C=O(10833)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [CO-CsH_O;OJ] for rate rule [CO-CsH_O;OJ_pri]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CCC([O])C([O])O(11392)'],
    products = ['CC[C](O)C([O])O(11576)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.56178e+08,'s^-1'), n=1.25272, Ea=(165.67,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cs2] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cs2]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CCC([O])C([O])O(11392)'],
    products = ['CCC([O])[C](O)O(11577)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.43381e+07,'s^-1'), n=1.70481, Ea=(158.036,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_NonDe] for rate rule [R2H_S;O_rad_out;Cs_H_out_NDMustO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C[CH]C(O)C([O])O(11578)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['CCC([O])C([O])O(11392)'],
    products = ['CCC(O)[C]([O])O(11579)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(111914,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CCC([O])C([O])O(11392)'],
    products = ['CC[C]([O])C(O)O(11580)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(111914,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CCC([O])C([O])O(11392)'],
    products = ['C[CH]C([O])C(O)O(11581)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(210000,'s^-1'), n=1.76, Ea=(53.8899,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 326 used for R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]CC(O)C([O])O(11582)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(8.6e-09,'s^-1'), n=5.55, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4H_SSS;C_rad_out_2H;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CCC([O])C([O])O(11392)'],
    products = ['CCC(O)C([O])[O](11583)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(94.0113,'s^-1'), n=2.81534, Ea=(105.641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] for rate rule [R4H_SSS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['CCC([O])C([O])O(11392)'],
    products = ['[CH2]CC([O])C(O)O(11584)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.2e+11,'s^-1'), n=0, Ea=(31.8402,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1000,'K'), comment="""From training reaction 306 used for R5H_CCC;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R5H_CCC;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[O][CH]O(171)', 'CC[CH][O](563)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS17',
    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 = 'reaction18',
    reactants = ['CCC([O])C([O])O(11392)'],
    products = ['CCC(=O)C(O)O(11585)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CCC([O])C([O])O(11392)'],
    products = ['CCC(O)C(=O)O(11586)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CH2(S)(23)', 'CC([O])C([O])O(1195)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['CCC([O])C([O])O(11392)'],
    products = ['CCC1OOC1O(11396)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CCC([O])[CH]OO(11587)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(4.263e+10,'s^-1'), n=0, Ea=(92.7451,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnOOH;C_rad_out_H/NonDeC] for rate rule [ROOH;C_rad_out_H/NonDeC]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CCC([CH][O])OO(11588)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(3.01978e+11,'s^-1'), n=0, Ea=(107.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OOH_S;Y_rad_out]
Euclidian distance = 0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction24',
    reactants = ['O(4)', 'CC[CH]C([O])O(4406)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/NonDeC;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['O(4)', 'CCC([O])[CH]O(10835)'],
    products = ['CCC([O])C([O])O(11392)'],
    transitionState = 'TS25',
    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/CsO;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '2127',
    isomers = [
        'CCC([O])C([O])O(11392)',
    ],
    reactants = [
        ('HOCHO(59)', 'C2H5CHO(70)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '2127',
    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,
)

