species(
    label = '[CH]=CO[C](CCC)CC(C)OO(13236)',
    structure = SMILES('[CH]=CO[C](CCC)CC(C)OO'),
    E0 = (29.2953,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3010,987.5,1337.5,450,1655,360,370,350,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1310,387.5,850,1000,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.24989,0.155732,-0.000157993,8.30815e-08,-1.74872e-11,3787.67,49.9161], Tmin=(100,'K'), Tmax=(1147.35,'K')), NASAPolynomial(coeffs=[26.5523,0.0518331,-2.21605e-05,4.15644e-09,-2.89966e-13,-3051.05,-97.9586], Tmin=(1147.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.2953,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C2CsJOC(O)) + radical(Cds_P)"""),
)

species(
    label = 'C2H2(32)',
    structure = SMILES('C#C'),
    E0 = (217.784,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,584.389,584.389,2772.01],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.80868,0.0233616,-3.55172e-05,2.80153e-08,-8.50075e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.65878,0.00488397,-1.60829e-06,2.46975e-10,-1.38606e-14,25759.4,-3.99838], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(217.784,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(87.302,'J/(mol*K)'), label="""C2H2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CCCC(=O)CC(C)OO(1965)',
    structure = SMILES('CCCC(=O)CC(C)OO'),
    E0 = (-432.137,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,375,552.5,462.5,1710,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = 1,
    opticalIsomers = 1,
    molecularWeight = (146.184,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4486.3,'J/mol'), sigma=(7.53984,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=700.75 K, Pc=23.75 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.740275,0.116882,-0.00011424,4.80703e-08,4.48962e-12,-51815.2,37.0393], Tmin=(100,'K'), Tmax=(576.935,'K')), NASAPolynomial(coeffs=[8.94223,0.0674795,-3.1889e-05,6.17317e-09,-4.34874e-13,-53227.5,-6.90456], Tmin=(576.935,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-432.137,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs)"""),
)

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 = '[CH]=COC(=CC(C)OO)CCC(14842)',
    structure = SMILES('[CH]=COC(=CC(C)OO)CCC'),
    E0 = (-31.2801,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1310,387.5,850,1000,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (171.214,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.57044,0.13652,-0.000121673,5.58724e-08,-1.03365e-11,-3519.08,50.9376], Tmin=(100,'K'), Tmax=(1290.05,'K')), NASAPolynomial(coeffs=[25.3009,0.0501002,-2.11888e-05,3.94462e-09,-2.73318e-13,-10710.1,-90.6236], Tmin=(1290.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-31.2801,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = '[CH]=COC(=CCC)CC(C)OO(14843)',
    structure = SMILES('[CH]=COC(=CCC)CC(C)OO'),
    E0 = (-30.9438,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1310,387.5,850,1000,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (171.214,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.41483,0.137344,-0.000125845,6.05186e-08,-1.18284e-11,-3487.68,49.4694], Tmin=(100,'K'), Tmax=(1218.37,'K')), NASAPolynomial(coeffs=[22.9828,0.0539616,-2.31886e-05,4.34735e-09,-3.02516e-13,-9676.43,-78.076], Tmin=(1218.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-30.9438,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C#CO[C](CCC)CC(C)OO(14844)',
    structure = SMILES('C#CO[C](CCC)CC(C)OO'),
    E0 = (-27.9862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2175,525,360,370,350,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1310,387.5,850,1000,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (171.214,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.89568,0.156572,-0.000174325,1.04252e-07,-2.5302e-11,-3121.66,44.8551], Tmin=(100,'K'), Tmax=(994.264,'K')), NASAPolynomial(coeffs=[21.487,0.0584802,-2.63398e-05,5.02673e-09,-3.52935e-13,-7970.27,-72.637], Tmin=(994.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-27.9862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(C2CsJOCs)"""),
)

species(
    label = 'C2H2(T)(175)',
    structure = SMILES('[CH]=[CH]'),
    E0 = (590.758,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([597.295,1198.22,1198.22,1198.22,2685.93,3758.47],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88057,-0.000843296,2.04089e-05,-2.51937e-08,9.47543e-12,71059.3,4.72119], Tmin=(100,'K'), Tmax=(935.375,'K')), NASAPolynomial(coeffs=[4.92145,0.00358266,-9.24397e-07,1.57263e-10,-1.19532e-14,70476.2,-2.30676], Tmin=(935.375,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(590.758,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""C2H2(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH3CHOOH(63)',
    structure = SMILES('C[CH]OO'),
    E0 = (10.3272,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.322978,'amu*angstrom^2'), symmetry=1, barrier=(53.3012,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.32071,'amu*angstrom^2'), symmetry=1, barrier=(53.2874,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.329436,'amu*angstrom^2'), symmetry=1, barrier=(53.2775,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (61.0599,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3284.22,'J/mol'), sigma=(4.037,'angstroms'), dipoleMoment=(1.3,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[6.26854,0.000111351,6.15944e-05,-7.95035e-08,3.12333e-11,962.571,-0.180971], Tmin=(200,'K'), Tmax=(999.99,'K')), NASAPolynomial(coeffs=[9.10837,0.0152964,-5.54864e-06,9.02286e-10,-5.4412e-14,-932.703,-20.3914], Tmin=(999.99,'K'), Tmax=(2500,'K'))], Tmin=(200,'K'), Tmax=(2500,'K'), E0=(10.3272,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), label="""CH3CHOOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=COC(=C)CCC(14845)',
    structure = SMILES('[CH]=COC(=C)CCC'),
    E0 = (128.693,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.182642,0.0808839,-5.64019e-05,1.55572e-08,-1.86851e-13,15638.1,33.6205], Tmin=(100,'K'), Tmax=(1102.46,'K')), NASAPolynomial(coeffs=[17.4228,0.0329413,-1.28517e-05,2.33235e-09,-1.60863e-13,10787.9,-57.4248], Tmin=(1102.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(128.693,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

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 = '[CH]=COC(=C)CC(C)OO(14846)',
    structure = SMILES('[CH]=COC(=C)CC(C)OO'),
    E0 = (27.7273,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (143.16,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.22799,0.111177,-0.000107379,5.36926e-08,-1.0785e-11,3526.24,40.4913], Tmin=(100,'K'), Tmax=(1196.53,'K')), NASAPolynomial(coeffs=[20.4341,0.0387612,-1.65973e-05,3.11241e-09,-2.16931e-13,-1657.65,-67.9024], Tmin=(1196.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(27.7273,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = '[CH]=COC([CH]C(C)OO)CCC(14847)',
    structure = SMILES('[CH]=COC([CH]C(C)OO)CCC'),
    E0 = (29.4946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.50038,0.153699,-0.000148569,7.32978e-08,-1.43414e-11,3826.87,52.3138], Tmin=(100,'K'), Tmax=(1238.24,'K')), NASAPolynomial(coeffs=[29.6564,0.0465886,-1.88144e-05,3.43744e-09,-2.36534e-13,-4384.26,-114.733], Tmin=(1238.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.4946,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]=COC([CH]CC)CC(C)OO(14848)',
    structure = SMILES('[CH]=COC([CH]CC)CC(C)OO'),
    E0 = (28.9817,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.78283,0.151645,-0.000141534,6.64792e-08,-1.22622e-11,3782.29,53.528], Tmin=(100,'K'), Tmax=(1320.3,'K')), NASAPolynomial(coeffs=[32.931,0.0404165,-1.51663e-05,2.67164e-09,-1.80211e-13,-5912.35,-133.796], Tmin=(1320.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.9817,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCJCO) + radical(Cds_P)"""),
)

species(
    label = 'C=[C]O[C](CCC)CC(C)OO(9223)',
    structure = SMILES('C=[C]O[C](CCC)CC(C)OO'),
    E0 = (21.9433,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,1685,370,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,360,370,350,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1310,387.5,850,1000,200,800,960,1120,1280,1440,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.65049,0.150097,-0.000154085,8.54571e-08,-1.94251e-11,2875.56,50.5015], Tmin=(100,'K'), Tmax=(1052.24,'K')), NASAPolynomial(coeffs=[20.7123,0.0612871,-2.74863e-05,5.24932e-09,-3.69025e-13,-2041.17,-63.4004], Tmin=(1052.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(21.9433,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C2CsJOC(O))"""),
)

species(
    label = '[CH]=[C]OC(CCC)CC(C)OO(14849)',
    structure = SMILES('[CH]=[C]OC(CCC)CC(C)OO'),
    E0 = (68.8238,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.94176,0.149027,-0.000144204,7.31456e-08,-1.49771e-11,8530.62,51.1331], Tmin=(100,'K'), Tmax=(1172.06,'K')), NASAPolynomial(coeffs=[24.7508,0.0545178,-2.32506e-05,4.3474e-09,-3.02422e-13,2039.17,-86.8638], Tmin=(1172.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(68.8238,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_P)"""),
)

species(
    label = '[CH]=COC(CCC)C[C](C)OO(14850)',
    structure = SMILES('[CH]=COC(CCC)C[C](C)OO'),
    E0 = (15.9787,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.09337,0.15072,-0.000145616,7.32723e-08,-1.48234e-11,2181.64,48.8418], Tmin=(100,'K'), Tmax=(1188.6,'K')), NASAPolynomial(coeffs=[25.9148,0.053099,-2.24192e-05,4.17327e-09,-2.89672e-13,-4714.19,-96.1178], Tmin=(1188.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(15.9787,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C2CsJOOH) + radical(Cds_P)"""),
)

species(
    label = '[CH]=COC(C[CH]C)CC(C)OO(14851)',
    structure = SMILES('[CH]=COC(C[CH]C)CC(C)OO'),
    E0 = (23.5259,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.11076,0.149362,-0.000143485,7.18566e-08,-1.44322e-11,3091.44,51.3447], Tmin=(100,'K'), Tmax=(1199.59,'K')), NASAPolynomial(coeffs=[26.2183,0.0515642,-2.11945e-05,3.8938e-09,-2.68357e-13,-3945.08,-95.4882], Tmin=(1199.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(23.5259,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(RCCJC) + radical(Cds_P)"""),
)

species(
    label = '[CH]=COC(CCC)CC([CH2])OO(14852)',
    structure = SMILES('[CH]=COC(CCC)CC([CH2])OO'),
    E0 = (43.0421,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.75814,0.156343,-0.000152553,7.53308e-08,-1.46522e-11,5468.12,52.9304], Tmin=(100,'K'), Tmax=(1251.24,'K')), NASAPolynomial(coeffs=[31.6436,0.0431672,-1.68734e-05,3.0383e-09,-2.07671e-13,-3390.88,-125.796], Tmin=(1251.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(43.0421,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CJCOOH)"""),
)

species(
    label = '[CH]=COC(CC[CH2])CC(C)OO(14853)',
    structure = SMILES('[CH]=COC(CC[CH2])CC(C)OO'),
    E0 = (34.326,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.59866,0.153684,-0.000147474,7.18875e-08,-1.38539e-11,4413.31,52.1494], Tmin=(100,'K'), Tmax=(1259.13,'K')), NASAPolynomial(coeffs=[30.6711,0.0448182,-1.77842e-05,3.22272e-09,-2.20822e-13,-4216.87,-121.079], Tmin=(1259.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(34.326,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_P)"""),
)

species(
    label = 'C=CO[C]([CH]C(C)OO)CCC(14854)',
    structure = SMILES('[CH2][CH]OC(=CC(C)OO)CCC'),
    E0 = (-28.1806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.55308,0.15642,-0.000155522,7.84845e-08,-1.56761e-11,-3109.21,52.5063], Tmin=(100,'K'), Tmax=(1214.69,'K')), NASAPolynomial(coeffs=[30.0451,0.0457799,-1.88934e-05,3.49732e-09,-2.42631e-13,-11271.4,-116.12], Tmin=(1214.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-28.1806,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(CJCO) + radical(CCsJOC(O))"""),
)

species(
    label = 'C=CO[C]([CH]CC)CC(C)OO(14855)',
    structure = SMILES('[CH2][CH]OC(=CCC)CC(C)OO'),
    E0 = (-27.8442,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.42659,0.157566,-0.00016071,8.42859e-08,-1.75913e-11,-3076.54,51.1439], Tmin=(100,'K'), Tmax=(1160.88,'K')), NASAPolynomial(coeffs=[28.0373,0.0491527,-2.06269e-05,3.83974e-09,-2.66988e-13,-10381.7,-105.345], Tmin=(1160.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-27.8442,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(CJCO) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH]=COC(CCC)CC(C)O[O](14856)',
    structure = SMILES('[CH]=COC(CCC)CC(C)O[O]'),
    E0 = (-18.9157,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3010,987.5,1337.5,450,1655,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,492.5,1135,1000,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.36674,0.149324,-0.00014175,6.92179e-08,-1.34134e-11,-1999.15,50.2879], Tmin=(100,'K'), Tmax=(1250.65,'K')), NASAPolynomial(coeffs=[28.9143,0.0460773,-1.79177e-05,3.208e-09,-2.18179e-13,-10073.5,-112.669], Tmin=(1250.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.9157,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(644.372,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_P)"""),
)

species(
    label = 'C=CO[C](CCC)C[C](C)OO(14857)',
    structure = SMILES('C=CO[C](CCC)C[C](C)OO'),
    E0 = (-30.9018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.76853,0.151425,-0.000154358,8.42805e-08,-1.87822e-11,-3474.92,48.0877], Tmin=(100,'K'), Tmax=(1074.52,'K')), NASAPolynomial(coeffs=[21.794,0.0599895,-2.67169e-05,5.08845e-09,-3.57289e-13,-8753.54,-72.178], Tmin=(1074.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-30.9018,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C2CsJOOH) + radical(C2CsJOC(O))"""),
)

species(
    label = 'C=CO[C](C[CH]C)CC(C)OO(14858)',
    structure = SMILES('C=CO[C](C[CH]C)CC(C)OO'),
    E0 = (-23.3546,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.76163,0.14981,-0.000151451,8.2009e-08,-1.80804e-11,-2566.24,50.5014], Tmin=(100,'K'), Tmax=(1087.64,'K')), NASAPolynomial(coeffs=[22.0702,0.0584864,-2.55045e-05,4.81077e-09,-3.36054e-13,-7967.89,-71.3843], Tmin=(1087.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-23.3546,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C2CsJOC(O)) + radical(RCCJC)"""),
)

species(
    label = '[CH2]C(C[C](CCC)OC=C)OO(14859)',
    structure = SMILES('[CH2]C(C[C](CCC)OC=C)OO'),
    E0 = (-3.83834,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.31098,0.155759,-0.000157435,8.21213e-08,-1.70987e-11,-194.091,51.7264], Tmin=(100,'K'), Tmax=(1161.3,'K')), NASAPolynomial(coeffs=[27.2827,0.050381,-2.13224e-05,3.98312e-09,-2.77365e-13,-7299.74,-100.445], Tmin=(1161.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.83834,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CJCOOH) + radical(C2CsJOC(O))"""),
)

species(
    label = '[CH2]CC[C](CC(C)OO)OC=C(14860)',
    structure = SMILES('[CH2]CC[C](CC(C)OO)OC=C'),
    E0 = (-12.5545,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.14913,0.153071,-0.000152252,7.85491e-08,-1.625e-11,-1248.99,50.9371], Tmin=(100,'K'), Tmax=(1165.04,'K')), NASAPolynomial(coeffs=[26.252,0.0521264,-2.2286e-05,4.17971e-09,-2.91508e-13,-8099.74,-95.3979], Tmin=(1165.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-12.5545,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(C2CsJOC(O))"""),
)

species(
    label = 'C=CO[C](CCC)CC(C)O[O](14861)',
    structure = SMILES('C=CO[C](CCC)CC(C)O[O]'),
    E0 = (-65.7962,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.93015,0.148847,-0.000146941,7.63316e-08,-1.59707e-11,-7660.86,49.1231], Tmin=(100,'K'), Tmax=(1150.61,'K')), NASAPolynomial(coeffs=[24.5548,0.0532961,-2.23726e-05,4.15476e-09,-2.88066e-13,-13985.6,-87.3313], Tmin=(1150.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-65.7962,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(644.372,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(C2CsJOC(O))"""),
)

species(
    label = 'CCC[C]([O])CC(C)OO(1967)',
    structure = SMILES('CCC[C]([O])CC(C)OO'),
    E0 = (-82.092,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,360,370,350,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.29941,0.123946,-0.000131715,8.07124e-08,-2.08517e-11,-9688.83,40.0955], Tmin=(100,'K'), Tmax=(920.638,'K')), NASAPolynomial(coeffs=[13.4125,0.0600257,-2.757e-05,5.29755e-09,-3.72803e-13,-12397.7,-29.6647], Tmin=(920.638,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-82.092,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

species(
    label = 'C=COC(=CC(C)OO)CCC(14862)',
    structure = SMILES('C=COC(=CC(C)OO)CCC'),
    E0 = (-278.376,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.71785,0.135503,-0.00011327,4.84381e-08,-8.33467e-12,-33229.1,51.0696], Tmin=(100,'K'), Tmax=(1381.96,'K')), NASAPolynomial(coeffs=[26.7322,0.0502627,-2.07513e-05,3.80731e-09,-2.61014e-13,-41369.1,-100.538], Tmin=(1381.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-278.376,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(644.372,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=COC(=CCC)CC(C)OO(14863)',
    structure = SMILES('C=COC(=CCC)CC(C)OO'),
    E0 = (-278.04,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.50984,0.135793,-0.000115924,5.15284e-08,-9.30879e-12,-33200.2,49.4072], Tmin=(100,'K'), Tmax=(1310.93,'K')), NASAPolynomial(coeffs=[24.1151,0.0545533,-2.29671e-05,4.25577e-09,-2.93684e-13,-40180.9,-86.2511], Tmin=(1310.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-278.04,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(644.372,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

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 = '[CH]=CO[C](CCC)CCOO(14864)',
    structure = SMILES('[CH]=CO[C](CCC)CCOO'),
    E0 = (65.7184,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,360,370,350,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3615,1310,387.5,850,1000,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.47517,0.141595,-0.000149534,8.22809e-08,-1.81433e-11,8138.09,45.2388], Tmin=(100,'K'), Tmax=(1096.68,'K')), NASAPolynomial(coeffs=[23.3764,0.0473052,-2.05679e-05,3.88318e-09,-2.71762e-13,2467.89,-81.8659], Tmin=(1096.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(65.7184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C2CsJOC(O))"""),
)

species(
    label = '[CH]=CO[C](CC)CC(C)OO(14865)',
    structure = SMILES('[CH]=CO[C](CC)CC(C)OO'),
    E0 = (53.0755,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3010,987.5,1337.5,450,1655,360,370,350,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3615,1310,387.5,850,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.64352,0.141421,-0.000145782,7.71001e-08,-1.62145e-11,6626.76,45.494], Tmin=(100,'K'), Tmax=(1152.73,'K')), NASAPolynomial(coeffs=[25.5621,0.0435462,-1.84221e-05,3.44272e-09,-2.39915e-13,124.076,-94.5909], Tmin=(1152.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.0755,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C2CsJOC(O)) + radical(Cds_P)"""),
)

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 = '[CH]=COC1(CCC)CC(C)O1(14866)',
    structure = SMILES('[CH]=COC1(CCC)CC(C)O1'),
    E0 = (-110.733,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (155.214,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.30801,0.0994381,3.55528e-05,-1.53688e-07,7.80112e-11,-13054.1,38.8097], Tmin=(100,'K'), Tmax=(903.615,'K')), NASAPolynomial(coeffs=[41.0318,0.0130496,3.89022e-06,-1.16722e-09,7.93061e-14,-25192.2,-189.712], Tmin=(903.615,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-110.733,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(606.956,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(Cds_P)"""),
)

species(
    label = '[CH]=COC([CH2])(CCC)C(C)OO(14867)',
    structure = SMILES('[CH]=COC([CH2])(CCC)C(C)OO'),
    E0 = (28.3004,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180,180,180,180,827.803,1376.08,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-4.08656,0.168712,-0.000181679,9.92401e-08,-2.12726e-11,3702.8,49.6305], Tmin=(100,'K'), Tmax=(1141.63,'K')), NASAPolynomial(coeffs=[31.6922,0.0433508,-1.69637e-05,3.05232e-09,-2.08733e-13,-4466.36,-127.72], Tmin=(1141.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.3004,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CJC(C)OC)"""),
)

species(
    label = '[CH]=COC([CH2])(CC)CC(C)OO(14868)',
    structure = SMILES('[CH]=COC([CH2])(CC)CC(C)OO'),
    E0 = (28.3004,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180,180,180,180,827.803,1376.08,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155905,'amu*angstrom^2'), symmetry=1, barrier=(3.58457,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-4.08656,0.168712,-0.000181679,9.92401e-08,-2.12726e-11,3702.8,49.6305], Tmin=(100,'K'), Tmax=(1141.63,'K')), NASAPolynomial(coeffs=[31.6922,0.0433508,-1.69637e-05,3.05232e-09,-2.08733e-13,-4466.36,-127.72], Tmin=(1141.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.3004,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CJC(C)OC) + radical(Cds_P)"""),
)

species(
    label = 'CCCC1(C=CO1)CC(C)OO(14869)',
    structure = SMILES('CCCC1(C=CO1)CC(C)OO'),
    E0 = (-282.403,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.91425,0.125412,-5.18574e-05,-3.68214e-08,2.68994e-11,-33692.4,45.2191], Tmin=(100,'K'), Tmax=(970.162,'K')), NASAPolynomial(coeffs=[33.2481,0.0383078,-1.30338e-05,2.36612e-09,-1.71622e-13,-43626.5,-143.184], Tmin=(970.162,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-282.403,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(648.529,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclobutene)"""),
)

species(
    label = '[CH]=COC(O)(CCC)CC(C)[O](14870)',
    structure = SMILES('[CH]=COC(O)(CCC)CC(C)[O]'),
    E0 = (-224.232,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.88032,0.144686,-8.37867e-05,-2.42319e-08,2.80182e-11,-26658.9,50.2425], Tmin=(100,'K'), Tmax=(940.27,'K')), NASAPolynomial(coeffs=[41.0839,0.0245729,-5.70783e-06,9.07453e-10,-6.8896e-14,-38260.6,-180.644], Tmin=(940.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-224.232,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(644.372,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Cds_P)"""),
)

species(
    label = 'CHCHO(47)',
    structure = SMILES('[CH]=C[O]'),
    E0 = (245.848,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.11,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06864,0.0187233,-1.21319e-05,-3.33727e-10,2.32882e-12,29739.4,14.7866], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.96288,0.00799899,-4.30606e-06,1.11076e-09,-1.11415e-13,28725.6,-5.17392], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(245.848,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CHCHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CCC[C]CC(C)OO(1986)',
    structure = SMILES('CCC[C]CC(C)OO'),
    E0 = (131.605,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.185,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.712022,0.105925,-9.11256e-05,4.29082e-08,-8.51487e-12,15996.1,36.2803], Tmin=(100,'K'), Tmax=(1171.5,'K')), NASAPolynomial(coeffs=[14.7379,0.0531728,-2.35826e-05,4.47195e-09,-3.12622e-13,12376.1,-40.7023], Tmin=(1171.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(131.605,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJ2_triplet)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-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 = (29.2953,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (184.759,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (185.095,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (198.916,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (191.675,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (163.514,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (153.321,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (200.032,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (200.032,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (134.732,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (215.619,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (176.82,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (180.337,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (152.621,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (143.905,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (174.48,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (174.48,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (45.5179,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (137.945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (174.48,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (161.572,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (161.572,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (180.816,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (508.666,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (63.8133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (63.8133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (485.58,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (472.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (105.151,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (185.619,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (185.619,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (37.5796,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (139.334,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (377.453,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['C2H2(32)', 'CCCC(=O)CC(C)OO(1965)'],
    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)', '[CH]=COC(=CC(C)OO)CCC(14842)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(137.12,'m^3/(mol*s)'), n=1.63155, Ea=(4.2466,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds;HJ] for rate rule [Cds-CsH_Cds-OsCs;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH]=COC(=CCC)CC(C)OO(14843)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(137.12,'m^3/(mol*s)'), n=1.63155, Ea=(4.2466,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds;HJ] for rate rule [Cds-CsH_Cds-OsCs;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C#CO[C](CCC)CC(C)OO(14844)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;HJ] for rate rule [Ct-O_Ct;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H2(T)(175)', 'CCCC(=O)CC(C)OO(1965)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(64600,'cm^3/(mol*s)'), n=2.98, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-CsCs;YJ] for rate rule [Od_CO-CsCs;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3CHOOH(63)', '[CH]=COC(=C)CCC(14845)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.0115871,'m^3/(mol*s)'), n=2.27197, Ea=(24.4945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;CsJ] for rate rule [Cds-HH_Cds-OsCs;CsJ-OsCsH]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C2H5(29)', '[CH]=COC(=C)CC(C)OO(14846)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00238412,'m^3/(mol*s)'), n=2.47216, Ea=(17.7199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;CsJ-CsHH] for rate rule [Cds-HH_Cds-OsCs;CsJ-CsHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['[CH]=COC([CH]C(C)OO)CCC(14847)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.03713e+09,'s^-1'), n=1.3215, Ea=(170.736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_NonDe;Cs_H_out_H/NonDeC] for rate rule [R2H_S;C_rad_out_NDMustO;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['[CH]=COC([CH]CC)CC(C)OO(14848)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.03713e+09,'s^-1'), n=1.3215, Ea=(170.736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_NonDe;Cs_H_out_H/NonDeC] for rate rule [R2H_S;C_rad_out_NDMustO;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['C=[C]O[C](CCC)CC(C)OO(9223)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=[C]OC(CCC)CC(C)OO(14849)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(7.39392e+09,'s^-1'), n=0.895, Ea=(146.796,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;Cd_rad_out;Cs_H_out_Cs2] + [R3H_SS_O;Y_rad_out;Cs_H_out_Cs2] for rate rule [R3H_SS_O;Cd_rad_out;Cs_H_out_Cs2]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['[CH]=COC(CCC)C[C](C)OO(14850)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.25709e+08,'s^-1'), n=1.21126, Ea=(147.525,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_NonDe;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_NDMustO;Cs_H_out_OOH/Cs]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['[CH]=COC(C[CH]C)CC(C)OO(14851)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.42e+07,'s^-1'), n=1.41, Ea=(151.042,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_NonDe;Cs_H_out_H/NonDeC] for rate rule [R3H_SS_Cs;C_rad_out_NDMustO;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=COC(CCC)CC([CH2])OO(14852)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.86e+10,'s^-1'), n=0.58, Ea=(109.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_2H;Cs_H_out_NonDe] for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=COC(CC[CH2])CC(C)OO(14853)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.86e+10,'s^-1'), n=0.58, Ea=(109.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_2H;Cs_H_out_NonDe] for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['C=CO[C]([CH]C(C)OO)CCC(14854)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['C=CO[C]([CH]CC)CC(C)OO(14855)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]=COC(CCC)CC(C)O[O](14856)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.17e+11,'s^-1'), n=0.43, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 278 used for R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_NDMustO
Exact match found for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_NDMustO]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['C=CO[C](CCC)C[C](C)OO(14857)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(55199.3,'s^-1'), n=2.18089, Ea=(108.65,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out] for rate rule [R6HJ_3;Cd_rad_out_singleH;Cs_H_out_OOH/Cs]
Euclidian distance = 2.82842712475
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['C=CO[C](C[CH]C)CC(C)OO(14858)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] for rate rule [R6HJ_3;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['[CH2]C(C[C](CCC)OC=C)OO(14859)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R7HJ_3;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['[CH2]CC[C](CC(C)OO)OC=C(14860)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R7HJ_3;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['C=CO[C](CCC)CC(C)O[O](14861)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.86943e+06,'s^-1'), n=1.85754, Ea=(151.521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;XH_out] for rate rule [R8Hall;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C2H2(T)(175)', 'CCC[C]([O])CC(C)OO(1967)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.49215e+07,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['C=COC(=CC(C)OO)CCC(14862)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['C=COC(=CCC)CC(C)OO(14863)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH2(S)(23)', '[CH]=CO[C](CCC)CCOO(14864)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(873476,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C/H2/CsO]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['CH2(S)(23)', '[CH]=CO[C](CC)CC(C)OO(14865)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['OH(5)', '[CH]=COC1(CCC)CC(C)O1(14866)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(3.31e+11,'s^-1','*|/',1.74), n=0, Ea=(75.8559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3OO_SS;C_rad/NonDeC_intra;OOH] for rate rule [R3OO_SS;C_rad/NDMustO_intra;OOH]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH]=COC([CH2])(CCC)C(C)OO(14867)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH]=COC([CH2])(CC)CC(C)OO(14868)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['CCCC1(C=CO1)CC(C)OO(14869)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_Cs2;CdsinglepriH_rad_out]
Euclidian distance = 3.74165738677
family: Birad_recombination"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    products = ['[CH]=COC(O)(CCC)CC(C)[O](14870)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(4.79e+10,'s^-1'), n=0, Ea=(110.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3OOH_SS;C_rad_out_NonDe] for rate rule [R3OOH_SS;C_rad_out_NDMustO]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['CHCHO(47)', 'CCC[C]CC(C)OO(1986)'],
    products = ['[CH]=CO[C](CCC)CC(C)OO(13236)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

network(
    label = '2575',
    isomers = [
        '[CH]=CO[C](CCC)CC(C)OO(13236)',
    ],
    reactants = [
        ('C2H2(32)', 'CCCC(=O)CC(C)OO(1965)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '2575',
    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,
)

