species(
    label = '[CH2]C(CCC)O[CH]O(1400)',
    structure = SMILES('[CH2]C(CCC)O[CH]O'),
    E0 = (-110.203,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.754144,0.109377,-0.000131872,8.89225e-08,-2.44158e-11,-13087.4,34.0749], Tmin=(100,'K'), Tmax=(883.624,'K')), NASAPolynomial(coeffs=[13.9834,0.0426613,-1.86175e-05,3.47355e-09,-2.39679e-13,-15691.9,-35.2016], Tmin=(883.624,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-110.203,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CJC(C)OC) + radical(OCJO)"""),
)

species(
    label = 'C=CCCC(134)',
    structure = SMILES('C=CCCC'),
    E0 = (-40.302,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,434.463,434.474],'cm^-1')),
        HinderedRotor(inertia=(0.0736945,'amu*angstrom^2'), symmetry=1, barrier=(9.87096,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.073698,'amu*angstrom^2'), symmetry=1, barrier=(9.87114,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0736934,'amu*angstrom^2'), symmetry=1, barrier=(9.87114,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.1329,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3052.11,'J/mol'), sigma=(5.53315,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=476.73 K, Pc=40.88 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.9015,0.0362536,1.29132e-05,-3.55767e-08,1.43068e-11,-4763.1,19.8563], Tmin=(100,'K'), Tmax=(1027.61,'K')), NASAPolynomial(coeffs=[9.28067,0.0304042,-1.19376e-05,2.20664e-09,-1.55067e-13,-7487.42,-21.8213], Tmin=(1027.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-40.302,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

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 = '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 = '[CH2]C(CCC)OC=O(4387)',
    structure = SMILES('[CH2]C(CCC)OC=O'),
    E0 = (-281.092,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (115.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.422788,0.078661,-5.74684e-05,2.19355e-08,-3.52062e-12,-33679.3,30.5013], Tmin=(100,'K'), Tmax=(1407.3,'K')), NASAPolynomial(coeffs=[13.293,0.0420799,-1.84779e-05,3.46509e-09,-2.39465e-13,-37301.7,-35.9878], Tmin=(1407.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-281.092,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJC(C)OC)"""),
)

species(
    label = 'C=C(CCC)O[CH]O(4388)',
    structure = SMILES('C=C(CCC)O[CH]O'),
    E0 = (-239.173,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (115.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.717989,0.0919857,-7.37235e-05,2.12148e-08,9.41628e-13,-28585.6,32.6482], Tmin=(100,'K'), Tmax=(993.09,'K')), NASAPolynomial(coeffs=[21.5632,0.0257082,-9.06175e-06,1.60219e-09,-1.11306e-13,-34168.2,-80.5176], Tmin=(993.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-239.173,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(OCJO)"""),
)

species(
    label = '[CH2][CH]CCC(137)',
    structure = SMILES('[CH2][CH]CCC'),
    E0 = (231.608,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,2520.07,2520.09],'cm^-1')),
        HinderedRotor(inertia=(0.115877,'amu*angstrom^2'), symmetry=1, barrier=(4.7946,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.115947,'amu*angstrom^2'), symmetry=1, barrier=(4.79475,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.32425,'amu*angstrom^2'), symmetry=1, barrier=(54.7442,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00289323,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.1329,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95927,0.043164,-1.89531e-05,3.2896e-09,-1.25701e-13,27931,23.7177], Tmin=(100,'K'), Tmax=(1936.29,'K')), NASAPolynomial(coeffs=[12.6506,0.0264639,-1.01885e-05,1.70855e-09,-1.07054e-13,22781,-37.5335], Tmin=(1936.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(231.608,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(RCCJC)"""),
)

species(
    label = 'npropyl(83)',
    structure = SMILES('[CH2]CC'),
    E0 = (87.0621,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.0928812,'amu*angstrom^2'), symmetry=1, barrier=(2.13552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.092914,'amu*angstrom^2'), symmetry=1, barrier=(2.13628,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0877,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.02815,0.0147023,2.4051e-05,-3.66738e-08,1.38611e-11,10512.1,12.4699], Tmin=(100,'K'), Tmax=(984.464,'K')), NASAPolynomial(coeffs=[6.16543,0.0184495,-6.79029e-06,1.23049e-09,-8.63866e-14,9095.06,-6.67607], Tmin=(984.464,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(87.0621,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""npropyl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=CO[CH]O(3175)',
    structure = SMILES('C=CO[CH]O'),
    E0 = (-150.956,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2950,3100,1380,975,1025,1650,3615,1277.5,1000,3010,987.5,1337.5,450,1655,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.926257,'amu*angstrom^2'), symmetry=1, barrier=(21.2965,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.926334,'amu*angstrom^2'), symmetry=1, barrier=(21.2983,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.924654,'amu*angstrom^2'), symmetry=1, barrier=(21.2596,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0706,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.33515,0.044994,-1.22577e-05,-3.46876e-08,2.21238e-11,-18047,18.1204], Tmin=(100,'K'), Tmax=(901.99,'K')), NASAPolynomial(coeffs=[20.3293,-0.00198751,3.92443e-06,-8.62036e-10,5.82155e-14,-22988.9,-79.9561], Tmin=(901.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-150.956,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(OCJO)"""),
)

species(
    label = '[CH2]C(CCC)OC[O](4389)',
    structure = SMILES('[CH2]C(CCC)OC[O]'),
    E0 = (-71.7654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.107085,0.0898125,-7.49108e-05,3.33794e-08,-6.18805e-12,-8483.29,32.4236], Tmin=(100,'K'), Tmax=(1256.74,'K')), NASAPolynomial(coeffs=[14.72,0.0426185,-1.85796e-05,3.49608e-09,-2.43203e-13,-12209.9,-42.4962], Tmin=(1256.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.7654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CJC(C)OC) + radical(OCOJ)"""),
)

species(
    label = 'CCC[C](C)O[CH]O(4390)',
    structure = SMILES('CCC[C](C)O[CH]O'),
    E0 = (-140.009,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.637708,0.109103,-0.000146209,1.16464e-07,-3.80765e-11,-16679,33.84], Tmin=(100,'K'), Tmax=(803.202,'K')), NASAPolynomial(coeffs=[10.4207,0.0482127,-2.16277e-05,4.04021e-09,-2.76795e-13,-18267.7,-15.9188], Tmin=(803.202,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-140.009,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(C2CsJOCs) + radical(OCJO)"""),
)

species(
    label = '[CH2][C](CCC)OCO(4391)',
    structure = SMILES('[CH2][C](CCC)OCO'),
    E0 = (-118.46,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.0687,0.107057,-0.00011454,6.40153e-08,-1.41525e-11,-14061,35.3459], Tmin=(100,'K'), Tmax=(1104.68,'K')), NASAPolynomial(coeffs=[19.7944,0.0315114,-1.19587e-05,2.10755e-09,-1.42026e-13,-18670.4,-67.3831], Tmin=(1104.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-118.46,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(C2CsJOCs) + radical(CJC(C)OC)"""),
)

species(
    label = 'CC[CH]C(C)O[CH]O(4392)',
    structure = SMILES('CC[CH]C(C)O[CH]O'),
    E0 = (-120.811,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.295613,0.0926067,-8.46704e-05,4.18347e-08,-8.47008e-12,-14374,35.1605], Tmin=(100,'K'), Tmax=(1175.3,'K')), NASAPolynomial(coeffs=[15.4738,0.0389373,-1.61738e-05,2.98126e-09,-2.05507e-13,-18080.8,-43.465], Tmin=(1175.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-120.811,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(OCJO) + radical(CCJCO)"""),
)

species(
    label = 'C[CH]CC(C)O[CH]O(4393)',
    structure = SMILES('C[CH]CC(C)O[CH]O'),
    E0 = (-126.267,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.124618,0.0958622,-0.000104377,6.82257e-08,-1.88599e-11,-15042.4,34.8006], Tmin=(100,'K'), Tmax=(864.731,'K')), NASAPolynomial(coeffs=[10.2666,0.0477935,-2.09916e-05,3.93672e-09,-2.72732e-13,-16839.5,-13.8202], Tmin=(864.731,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-126.267,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(RCCJC) + radical(OCJO)"""),
)

species(
    label = '[CH2]C([CH]CC)OCO(4394)',
    structure = SMILES('[CH2]C([CH]CC)OCO'),
    E0 = (-99.2613,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.879677,0.0923889,-5.97454e-05,-8.25741e-10,1.0561e-11,-11749.2,37.2162], Tmin=(100,'K'), Tmax=(955.181,'K')), NASAPolynomial(coeffs=[23.8847,0.0238918,-7.46939e-06,1.27837e-09,-8.99246e-14,-18086.2,-89.5297], Tmin=(955.181,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-99.2613,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCJCO) + radical(CJC(C)OC)"""),
)

species(
    label = 'CCCC(C)O[CH][O](4395)',
    structure = SMILES('CCCC(C)O[CH][O]'),
    E0 = (-93.3154,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0735429,0.0948972,-0.000117956,1.02461e-07,-3.84514e-11,-11090.1,31.8135], Tmin=(100,'K'), Tmax=(760.689,'K')), NASAPolynomial(coeffs=[4.46589,0.0608235,-2.91205e-05,5.63577e-09,-3.95221e-13,-11440.7,13.912], Tmin=(760.689,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-93.3154,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(OCJO)"""),
)

species(
    label = '[CH2]CCC(C)O[CH]O(4396)',
    structure = SMILES('[CH2]CCC(C)O[CH]O'),
    E0 = (-115.467,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.285784,0.0964812,-9.60971e-05,5.32233e-08,-1.21986e-11,-13734.9,34.4232], Tmin=(100,'K'), Tmax=(1040.45,'K')), NASAPolynomial(coeffs=[13.7271,0.0426081,-1.8428e-05,3.45636e-09,-2.40431e-13,-16650.8,-33.7363], Tmin=(1040.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-115.467,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(OCJO) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C(C[CH]C)OCO(4397)',
    structure = SMILES('[CH2]C(C[CH]C)OCO'),
    E0 = (-104.717,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.10009,0.100396,-9.65317e-05,4.8011e-08,-9.39274e-12,-12401,38.2495], Tmin=(100,'K'), Tmax=(1249.62,'K')), NASAPolynomial(coeffs=[21.5534,0.0278823,-9.48887e-06,1.57384e-09,-1.02461e-13,-18062.6,-76.0884], Tmin=(1249.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-104.717,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(RCCJC) + radical(CJC(C)OC)"""),
)

species(
    label = '[CH2]CCC([CH2])OCO(4398)',
    structure = SMILES('[CH2]CCC([CH2])OCO'),
    E0 = (-93.917,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.0469,0.0984537,-7.92318e-05,2.14364e-08,2.0645e-12,-11102.7,37.1063], Tmin=(100,'K'), Tmax=(973.701,'K')), NASAPolynomial(coeffs=[23.2019,0.0257444,-8.67079e-06,1.50398e-09,-1.04104e-13,-17100.3,-85.7835], Tmin=(973.701,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-93.917,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(RCCJ) + radical(CJC(C)OC)"""),
)

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 = 'C=C(CCC)OCO(4399)',
    structure = SMILES('C=C(CCC)OCO'),
    E0 = (-428.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.612302,0.074962,9.16978e-06,-8.55775e-08,4.39678e-11,-51302,32.4796], Tmin=(100,'K'), Tmax=(931.122,'K')), NASAPolynomial(coeffs=[29.3579,0.01391,-1.53461e-06,1.69184e-10,-1.92624e-14,-59817.8,-125.729], Tmin=(931.122,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-428.133,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH)"""),
)

species(
    label = 'CCCC(C)OC=O(4400)',
    structure = SMILES('CCCC(C)OC=O'),
    E0 = (-491.602,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.209197,0.0721884,-3.43744e-05,1.64964e-09,2.19848e-12,-58980.4,31.5418], Tmin=(100,'K'), Tmax=(1253.63,'K')), NASAPolynomial(coeffs=[14.9911,0.041588,-1.75805e-05,3.25905e-09,-2.24415e-13,-63988.3,-48.3053], Tmin=(1253.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-491.602,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdOsH)"""),
)

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 = '[CH2]C(CC)O[CH]O(1388)',
    structure = SMILES('[CH2]C(CC)O[CH]O'),
    E0 = (-86.423,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.136419,0.094973,-0.000119516,8.29697e-08,-2.3236e-11,-10248.9,29.6091], Tmin=(100,'K'), Tmax=(870.235,'K')), NASAPolynomial(coeffs=[13.0858,0.0342014,-1.47725e-05,2.73341e-09,-1.8736e-13,-12550.3,-32.3437], Tmin=(870.235,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-86.423,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CJC(C)OC) + radical(OCJO)"""),
)

species(
    label = 'CCCC[CH]O[CH]O(4401)',
    structure = SMILES('CCCC[CH]O[CH]O'),
    E0 = (-129.706,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.694537,0.105784,-0.000118634,7.30544e-08,-1.82513e-11,-15433.1,33.8958], Tmin=(100,'K'), Tmax=(969.05,'K')), NASAPolynomial(coeffs=[15.208,0.0401422,-1.70249e-05,3.15132e-09,-2.17246e-13,-18515.2,-42.3245], Tmin=(969.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-129.706,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCsJOCs) + radical(OCJO)"""),
)

species(
    label = 'CCCC1CC(O)O1(1401)',
    structure = SMILES('CCCC1CC(O)O1'),
    E0 = (-380.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (116.158,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.512579,0.0624552,4.7531e-06,-5.28261e-08,2.6487e-11,-45629,28.8446], Tmin=(100,'K'), Tmax=(920.817,'K')), NASAPolynomial(coeffs=[15.3204,0.0349795,-1.0516e-05,1.68758e-09,-1.1232e-13,-49918.2,-49.8558], Tmin=(920.817,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-380.534,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(Oxetane)"""),
)

species(
    label = 'HCOH(T)(285)',
    structure = SMILES('[CH]O'),
    E0 = (205.906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,403.876,3308.82],'cm^-1')),
        HinderedRotor(inertia=(0.0103144,'amu*angstrom^2'), symmetry=1, barrier=(22.7121,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.75938,0.0029613,8.90411e-06,-1.35016e-08,5.39816e-12,24775.6,6.76286], Tmin=(100,'K'), Tmax=(940.429,'K')), NASAPolynomial(coeffs=[5.09112,0.00321239,-9.31686e-07,1.59615e-10,-1.15729e-14,24263.5,-0.971], Tmin=(940.429,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(78.9875,'J/(mol*K)'), label="""HCOH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C([O])CCC(1786)',
    structure = SMILES('[CH2]C([O])CCC'),
    E0 = (101.395,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,374.498,374.517,374.632],'cm^-1')),
        HinderedRotor(inertia=(0.0154573,'amu*angstrom^2'), symmetry=1, barrier=(1.53717,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0154379,'amu*angstrom^2'), symmetry=1, barrier=(1.53743,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.106811,'amu*angstrom^2'), symmetry=1, barrier=(10.6201,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.106737,'amu*angstrom^2'), symmetry=1, barrier=(10.6205,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.1323,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.8276,0.0632919,-4.62163e-05,1.76917e-08,-2.7756e-12,12314.5,26.0416], Tmin=(100,'K'), Tmax=(1485.28,'K')), NASAPolynomial(coeffs=[13.6863,0.0286622,-1.12434e-05,1.99404e-09,-1.33399e-13,8494.71,-41.081], Tmin=(1485.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(101.395,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CJCO)"""),
)

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

species(
    label = 'CCC[CH]O[CH]O(4402)',
    structure = SMILES('CCC[CH]O[CH]O'),
    E0 = (-105.926,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3050,390,425,1340,1360,335,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.132,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0738693,0.0913296,-0.000106024,6.66756e-08,-1.68496e-11,-12594.7,29.4206], Tmin=(100,'K'), Tmax=(962.781,'K')), NASAPolynomial(coeffs=[14.2618,0.0317707,-1.32336e-05,2.42432e-09,-1.66045e-13,-15355.2,-39.1971], Tmin=(962.781,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-105.926,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCsJOCs) + radical(OCJO)"""),
)

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 = (-110.203,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-33.4132,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-16.0911,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-109.26,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-41.3415,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (52.0076,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-7.52367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (32.4708,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (31.216,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-23.5944,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-53.0072,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-33.4214,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-57.4848,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-77.8349,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-43.4998,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (236.987,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-46.8031,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-85.23,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (333.439,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (48.4236,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-101.919,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (307.301,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (275.637,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(CCC)O[CH]O(1400)'],
    products = ['C=CCCC(134)', 'HOCHO(59)'],
    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)', '[CH2]C(CCC)OC=O(4387)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Od_CO-NdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=C(CCC)O[CH]O(4388)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;HJ] for rate rule [Cds-OsCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH2][CH]CCC(137)', 'HOCHO(59)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4000,'m^3/(mol*s)'), n=1.39, Ea=(48.3428,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['npropyl(83)', 'C=CO[CH]O(3175)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00139222,'m^3/(mol*s)'), n=2.42243, Ea=(22.5521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;CsJ-CsHH] for rate rule [Cds-OsH_Cds;CsJ-CsHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]C(CCC)OC[O](4389)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(779620,'s^-1'), n=2.1225, Ea=(123.773,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_H/NonDeO] + [R2H_S;O_rad_out;Cs_H_out_1H] for rate rule [R2H_S;O_rad_out;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]C(CCC)O[CH]O(1400)'],
    products = ['CCC[C](C)O[CH]O(4390)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(5.265e-07,'s^-1'), n=5.639, Ea=(102.68,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;Cs_H_out_NonDe] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C(CCC)O[CH]O(1400)'],
    products = ['[CH2][C](CCC)OCO(4391)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2e-15,'s^-1'), n=8.23, Ea=(142.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeO;XH_out] for rate rule [R3H_SS_O;C_rad_out_H/NonDeO;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C(CCC)O[CH]O(1400)'],
    products = ['CC[CH]C(C)O[CH]O(4392)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.064e+06,'s^-1'), n=1.93, Ea=(141.419,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 108 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C(CCC)O[CH]O(1400)'],
    products = ['C[CH]CC(C)O[CH]O(4393)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(6.44e+09,'s^-1'), n=0.13, Ea=(86.6088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 131 used for R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C([CH]CC)OCO(4394)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(0.00310895,'s^-1'), n=4.065, Ea=(46.2541,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CCCC(C)O[CH][O](4395)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(7.8e+08,'s^-1'), n=0.775, Ea=(59.894,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;O_rad_out;Cs_H_out_2H] for rate rule [R5HJ_1;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(CCC)O[CH]O(1400)'],
    products = ['[CH2]CCC(C)O[CH]O(4396)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(68850,'s^-1'), n=1.68, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 111 used for R5H_CCC;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R5H_CCC;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C(C[CH]C)OCO(4397)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(0.0756983,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R5H_SSSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]CCC([CH2])OCO(4398)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(721.867,'s^-1'), n=1.915, Ea=(50.4172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_2H;Cs_H_out_1H] for rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2][CH]CCC(137)', '[O][CH]O(171)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['[CH2]C(CCC)O[CH]O(1400)'],
    products = ['C=C(CCC)OCO(4399)'],
    transitionState = 'TS17',
    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 = 'reaction18',
    reactants = ['[CH2]C(CCC)O[CH]O(1400)'],
    products = ['CCCC(C)OC=O(4400)'],
    transitionState = 'TS18',
    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 = 'reaction19',
    reactants = ['CH2(S)(23)', '[CH2]C(CC)O[CH]O(1388)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['[CH2]C(CCC)O[CH]O(1400)'],
    products = ['CCCC[CH]O[CH]O(4401)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]C(CCC)O[CH]O(1400)'],
    products = ['CCCC1CC(O)O1(1401)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/NonDeO;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction22',
    reactants = ['HCOH(T)(285)', '[CH2]C([O])CCC(1786)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['CH2(19)', 'CCC[CH]O[CH]O(4402)'],
    products = ['[CH2]C(CCC)O[CH]O(1400)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/CsO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '989',
    isomers = [
        '[CH2]C(CCC)O[CH]O(1400)',
    ],
    reactants = [
        ('C=CCCC(134)', 'HOCHO(59)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '989',
    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,
)

