species(
    label = 'CCC(=O)[C](O)CC([O])O(13387)',
    structure = SMILES('CCC([O])=C(O)CC([O])O'),
    E0 = (-500.859,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,3580,3650,1210,1345,900,1100,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.08252,0.110288,-0.000119301,6.74416e-08,-1.51913e-11,-60055,41.3829], Tmin=(100,'K'), Tmax=(1079.05,'K')), NASAPolynomial(coeffs=[19.2615,0.0348728,-1.44645e-05,2.67026e-09,-1.8463e-13,-64445.4,-58.3131], Tmin=(1079.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-500.859,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCOJ) + radical(C=C(C)OJ)"""),
)

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

species(
    label = 'C=C(O)C(=O)CC(4626)',
    structure = SMILES('C=C(O)C(=O)CC'),
    E0 = (-358.468,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,332.629,332.633],'cm^-1')),
        HinderedRotor(inertia=(0.152178,'amu*angstrom^2'), symmetry=1, barrier=(11.9524,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152152,'amu*angstrom^2'), symmetry=1, barrier=(11.9478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152157,'amu*angstrom^2'), symmetry=1, barrier=(11.9534,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152209,'amu*angstrom^2'), symmetry=1, barrier=(11.954,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4071.48,'J/mol'), sigma=(6.49965,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=635.96 K, Pc=33.65 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.785843,0.0702816,-6.54766e-05,3.23543e-08,-6.53762e-12,-42997.7,22.9463], Tmin=(100,'K'), Tmax=(1175.98,'K')), NASAPolynomial(coeffs=[12.9689,0.0288414,-1.26178e-05,2.38822e-09,-1.6711e-13,-45863,-37.8049], Tmin=(1175.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-358.468,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C(O)=C([O])CC(4557)',
    structure = SMILES('[CH2]C(O)=C([O])CC'),
    E0 = (-184.943,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,402.631,402.631],'cm^-1')),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100034,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4303.36,'J/mol'), sigma=(7.05412,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=672.18 K, Pc=27.82 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.516209,0.0797578,-7.96062e-05,3.90546e-08,-7.19184e-12,-22064.1,30.4076], Tmin=(100,'K'), Tmax=(1528.49,'K')), NASAPolynomial(coeffs=[20.9225,0.0119894,-1.65417e-06,6.23996e-11,2.30461e-15,-27255.3,-77.6604], Tmin=(1528.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.943,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CC[C]([O])C1(O)CC(O)O1(14738)',
    structure = SMILES('CC[C]([O])C1(O)CC(O)O1'),
    E0 = (-358.183,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.21777,0.119746,-0.000120961,5.92303e-08,-1.06721e-11,-42786,43.6726], Tmin=(100,'K'), Tmax=(1627.16,'K')), NASAPolynomial(coeffs=[28.9238,0.0142939,6.24362e-07,-5.70919e-10,5.01728e-14,-49745.7,-116.284], Tmin=(1627.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-358.183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(Oxetane) + radical(C2CsJOH) + radical(CC(C)OJ)"""),
)

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

species(
    label = 'CCC([O])=C(O)CC(=O)O(14739)',
    structure = SMILES('CCC([O])=C(O)CC(=O)O'),
    E0 = (-708.809,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,933.333,1066.67,1200,1333.33,1466.67,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (145.133,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.957184,0.0935818,-6.72418e-05,1.36116e-08,2.66325e-12,-85058.2,37.1046], Tmin=(100,'K'), Tmax=(1067.62,'K')), NASAPolynomial(coeffs=[23.918,0.0271189,-1.1425e-05,2.21343e-09,-1.60316e-13,-91893.4,-91.6671], Tmin=(1067.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-708.809,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-OdCsOs) + radical(C=C(C)OJ)"""),
)

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

species(
    label = '[O]C(O)CC(O)=C=O(14740)',
    structure = SMILES('[O]C(O)CC(O)=C=O'),
    E0 = (-396.641,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2120,512.5,787.5,350,440,435,1725,3580,3650,1210,1345,900,1100,1380,1390,370,380,2900,435,402.567,402.568,402.569],'cm^-1')),
        HinderedRotor(inertia=(0.0986691,'amu*angstrom^2'), symmetry=1, barrier=(11.3472,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0986685,'amu*angstrom^2'), symmetry=1, barrier=(11.3472,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0986685,'amu*angstrom^2'), symmetry=1, barrier=(11.3472,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0986693,'amu*angstrom^2'), symmetry=1, barrier=(11.3472,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (117.08,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.295859,0.0843956,-0.000113674,7.87636e-08,-2.14886e-11,-47574.1,29.6308], Tmin=(100,'K'), Tmax=(900.342,'K')), NASAPolynomial(coeffs=[14.3337,0.0220297,-9.77195e-06,1.82898e-09,-1.26196e-13,-50101.9,-36.62], Tmin=(900.342,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-396.641,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cds-(Cdd-O2d)CsOs) + radical(CCOJ)"""),
)

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

species(
    label = 'CCC([O])=C(O)CC=O(5990)',
    structure = SMILES('CCC([O])=C(O)CC=O'),
    E0 = (-443.122,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (129.134,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.452253,0.0832405,-5.38661e-05,4.06646e-09,5.5664e-12,-53122.3,33.9823], Tmin=(100,'K'), Tmax=(1041.16,'K')), NASAPolynomial(coeffs=[22.05,0.0248462,-1.01581e-05,1.96132e-09,-1.42679e-13,-59328.6,-82.7885], Tmin=(1041.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-443.122,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCC([O])=C(O)C[C](O)O(14741)',
    structure = SMILES('CCC([O])=C(O)C[C](O)O'),
    E0 = (-521.317,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.73874,0.117761,-0.000131836,7.38939e-08,-1.60613e-11,-62486.1,42.8661], Tmin=(100,'K'), Tmax=(1134.31,'K')), NASAPolynomial(coeffs=[24.6903,0.0245619,-8.59121e-06,1.45941e-09,-9.6929e-14,-68481.8,-87.9695], Tmin=(1134.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-521.317,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(Cs_P) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCC([O])=C(O)[CH]C(O)O(14742)',
    structure = SMILES('CCC([O])=C(O)[CH]C(O)O'),
    E0 = (-609.647,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.15688,0.122877,-0.000135642,7.37232e-08,-1.54355e-11,-73091.2,40.879], Tmin=(100,'K'), Tmax=(1180.97,'K')), NASAPolynomial(coeffs=[27.7163,0.0216939,-7.12214e-06,1.17173e-09,-7.68215e-14,-80147,-108.21], Tmin=(1180.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-609.647,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(C)OJ) + radical(C=CCJCO)"""),
)

species(
    label = 'C[CH]C(O)=C(O)CC([O])O(14743)',
    structure = SMILES('C[CH]C(O)=C(O)CC([O])O'),
    E0 = (-438.761,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3615,3650,1210,1277.5,1345,900,1000,1100,1380,1390,370,380,2900,435,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,200,800,1200,1600],'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 = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.67749,0.11407,-0.000120809,6.37827e-08,-1.30797e-11,-52557.2,44.5103], Tmin=(100,'K'), Tmax=(1199.32,'K')), NASAPolynomial(coeffs=[25.17,0.0245279,-8.81764e-06,1.53026e-09,-1.03069e-13,-58996.9,-89.8929], Tmin=(1199.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-438.761,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCOJ) + radical(CCJCO)"""),
)

species(
    label = '[CH2]CC(O)=C(O)CC([O])O(14744)',
    structure = SMILES('[CH2]CC(O)=C(O)CC([O])O'),
    E0 = (-433.417,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3580,3615,3650,1210,1277.5,1345,900,1000,1100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800,1200,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.58295,0.117054,-0.000129574,7.2258e-08,-1.57559e-11,-51922,43.4613], Tmin=(100,'K'), Tmax=(1124.65,'K')), NASAPolynomial(coeffs=[23.4038,0.028184,-1.10431e-05,1.99501e-09,-1.3691e-13,-57542.3,-80.0203], Tmin=(1124.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-433.417,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCOJ) + radical(RCCJ)"""),
)

species(
    label = 'CCC(O)=C([O])CC([O])O(14745)',
    structure = SMILES('CCC(O)=C([O])CC([O])O'),
    E0 = (-500.859,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,3580,3650,1210,1345,900,1100,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.08252,0.110288,-0.000119301,6.74416e-08,-1.51913e-11,-60055,41.3829], Tmin=(100,'K'), Tmax=(1079.05,'K')), NASAPolynomial(coeffs=[19.2615,0.0348728,-1.44645e-05,2.67026e-09,-1.8463e-13,-64445.4,-58.3131], Tmin=(1079.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-500.859,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(C)OJ) + radical(CCOJ)"""),
)

species(
    label = 'CCC(O)=C(O)[CH]C([O])O(14746)',
    structure = SMILES('CCC(O)=C(O)[CH]C([O])O'),
    E0 = (-521.747,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.99116,0.12207,-0.00013309,7.1784e-08,-1.50255e-11,-62527.6,40.3388], Tmin=(100,'K'), Tmax=(1175.15,'K')), NASAPolynomial(coeffs=[26.4408,0.0252914,-9.55734e-06,1.70295e-09,-1.16412e-13,-69209.9,-101.417], Tmin=(1175.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-521.747,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=CCJCO) + radical(CCOJ)"""),
)

species(
    label = 'CCC([O])=C([O])CC(O)O(14747)',
    structure = SMILES('CCC([O])=C([O])CC(O)O'),
    E0 = (-588.759,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.22603,0.110866,-0.000121181,6.86618e-08,-1.53472e-11,-70619.6,41.8411], Tmin=(100,'K'), Tmax=(1094.04,'K')), NASAPolynomial(coeffs=[20.5544,0.0312333,-1.19997e-05,2.13112e-09,-1.44324e-13,-75385.4,-65.1945], Tmin=(1094.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-588.759,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCC(O)=C(O)C[C]([O])O(14748)',
    structure = SMILES('CCC(O)=C(O)C[C]([O])O'),
    E0 = (-433.417,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,360,370,350,3580,3615,3650,1210,1277.5,1345,900,1000,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.58295,0.117054,-0.000129574,7.2258e-08,-1.57559e-11,-51922,42.3627], Tmin=(100,'K'), Tmax=(1124.65,'K')), NASAPolynomial(coeffs=[23.4038,0.028184,-1.10431e-05,1.99501e-09,-1.3691e-13,-57542.3,-81.119], Tmin=(1124.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-433.417,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCOJ) + radical(Cs_P)"""),
)

species(
    label = 'CCC(O)=C(O)CC([O])[O](14749)',
    structure = SMILES('CCC(O)=C(O)CC([O])[O]'),
    E0 = (-412.958,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,3580,3650,1210,1345,900,1100,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.946049,0.109784,-0.000117642,6.64642e-08,-1.51236e-11,-49490,39.5643], Tmin=(100,'K'), Tmax=(1061.38,'K')), NASAPolynomial(coeffs=[17.9615,0.0385282,-1.694e-05,3.21223e-09,-2.25189e-13,-53503.7,-52.7801], Tmin=(1061.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-412.958,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCOJ) + radical(CCOJ)"""),
)

species(
    label = 'C[CH]C([O])=C(O)CC(O)O(14750)',
    structure = SMILES('C[CH]C([O])=C(O)CC(O)O'),
    E0 = (-526.662,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.54704,0.111423,-0.000111499,5.07347e-08,-7.29483e-12,-63133.6,43.9861], Tmin=(100,'K'), Tmax=(979.999,'K')), NASAPolynomial(coeffs=[25.0329,0.0232736,-7.70953e-06,1.30837e-09,-8.88768e-14,-69320,-88.6931], Tmin=(979.999,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-526.662,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCJCO) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]CC([O])=C(O)CC(O)O(14751)',
    structure = SMILES('[CH2]CC([O])=C(O)CC(O)O'),
    E0 = (-521.317,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.73874,0.117761,-0.000131836,7.38939e-08,-1.60613e-11,-62486.1,43.9647], Tmin=(100,'K'), Tmax=(1134.31,'K')), NASAPolynomial(coeffs=[24.6903,0.0245619,-8.59121e-06,1.45941e-09,-9.6929e-14,-68481.8,-86.8709], Tmin=(1134.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-521.317,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(RCCJ) + radical(C=C(C)OJ)"""),
)

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

species(
    label = '[CH2]C([O])O(3174)',
    structure = SMILES('[CH2]C([O])O'),
    E0 = (-19.5078,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,1935.17],'cm^-1')),
        HinderedRotor(inertia=(0.200266,'amu*angstrom^2'), symmetry=1, barrier=(4.6045,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.200463,'amu*angstrom^2'), symmetry=1, barrier=(4.60904,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.66061,0.0330653,-4.66659e-05,4.29179e-08,-1.60973e-11,-2301.52,17.2788], Tmin=(100,'K'), Tmax=(804.622,'K')), NASAPolynomial(coeffs=[3.98157,0.0198211,-9.52741e-06,1.83298e-09,-1.27458e-13,-2297.94,12.5363], Tmin=(804.622,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-19.5078,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CJCO)"""),
)

species(
    label = 'CCC([O])=[C]O(4619)',
    structure = SMILES('CCC([O])=[C]O'),
    E0 = (-62.324,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,1685,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,297.522,297.522],'cm^-1')),
        HinderedRotor(inertia=(0.185706,'amu*angstrom^2'), symmetry=1, barrier=(11.6652,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.185707,'amu*angstrom^2'), symmetry=1, barrier=(11.6652,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.185706,'amu*angstrom^2'), symmetry=1, barrier=(11.6652,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.423469,0.0614354,-6.11557e-05,2.97291e-08,-5.38234e-12,-7352.28,27.4708], Tmin=(100,'K'), Tmax=(1581.22,'K')), NASAPolynomial(coeffs=[17.1254,0.00842786,-6.66531e-07,-7.63516e-11,1.03047e-14,-11289.4,-56.5069], Tmin=(1581.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-62.324,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CC[C]1OC1(O)CC([O])O(14752)',
    structure = SMILES('CC[C]1OC1(O)CC([O])O'),
    E0 = (-353.83,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.09855,0.117931,-0.000128269,7.06286e-08,-1.47989e-11,-42322.4,41.9996], Tmin=(100,'K'), Tmax=(1303.69,'K')), NASAPolynomial(coeffs=[25.3917,0.0219105,-4.35668e-06,3.94438e-10,-1.33515e-14,-48498,-94.1104], Tmin=(1303.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-353.83,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CCOJ) + radical(C2CsJO)"""),
)

species(
    label = 'CCC1([O])OC(O)C[C]1O(14753)',
    structure = SMILES('CCC1([O])OC(O)C[C]1O'),
    E0 = (-435.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.617059,0.0883582,-4.71932e-05,-1.25502e-08,1.52305e-11,-52141.8,33.5795], Tmin=(100,'K'), Tmax=(914.277,'K')), NASAPolynomial(coeffs=[20.9173,0.0294014,-8.31006e-06,1.2755e-09,-8.3182e-14,-57553.1,-76.44], Tmin=(914.277,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-435.016,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(Tetrahydrofuran) + radical(C2CsJOH) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CCC(O)=C(O)CC(=O)O(14754)',
    structure = SMILES('CCC(O)=C(O)CC(=O)O'),
    E0 = (-846.613,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.28075,0.0971025,-5.8397e-05,-4.78989e-09,1.10552e-11,-101617,36.7619], Tmin=(100,'K'), Tmax=(1013.23,'K')), NASAPolynomial(coeffs=[27.1371,0.024611,-9.84628e-06,1.93219e-09,-1.4391e-13,-109414,-110.767], Tmin=(1013.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-846.613,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-OdCsOs)"""),
)

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

species(
    label = 'CC([O])=C(O)CC([O])O(14755)',
    structure = SMILES('CC([O])=C(O)CC([O])O'),
    E0 = (-478.213,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,3580,3650,1210,1345,900,1100,1380,1390,370,380,2900,435,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (132.115,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.414021,0.0981438,-0.000115764,7.14314e-08,-1.75106e-11,-57357.6,36.0742], Tmin=(100,'K'), Tmax=(995.728,'K')), NASAPolynomial(coeffs=[16.6415,0.0296297,-1.25529e-05,2.3293e-09,-1.61088e-13,-60754.2,-46.1357], Tmin=(995.728,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-478.213,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCOJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCC1OOC(O)CC=1O(14668)',
    structure = SMILES('CCC1OOC(O)CC=1O'),
    E0 = (-517.007,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.612077,0.0848113,-3.58014e-05,-2.3817e-08,1.81929e-11,-62000.5,33.0342], Tmin=(100,'K'), Tmax=(951.441,'K')), NASAPolynomial(coeffs=[22.5825,0.027435,-8.62271e-06,1.47768e-09,-1.03937e-13,-68230.8,-87.2584], Tmin=(951.441,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-517.007,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(34dihydro12dioxin)"""),
)

species(
    label = 'CCC([O])=C(O)C[CH]OO(14756)',
    structure = SMILES('CCC([O])=C(O)C[CH]OO'),
    E0 = (-266.245,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3615,1310,387.5,850,1000,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.59061,0.119551,-0.000134234,7.70913e-08,-1.74221e-11,-31817.6,40.096], Tmin=(100,'K'), Tmax=(1082.82,'K')), NASAPolynomial(coeffs=[22.1417,0.0318824,-1.27886e-05,2.32044e-09,-1.5908e-13,-36957.1,-76.287], Tmin=(1082.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-266.245,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(C)OJ) + radical(CCsJOOH)"""),
)

species(
    label = 'CCC(=[C]CC([O])O)OO(14757)',
    structure = SMILES('CCC(=[C]CC([O])O)OO'),
    E0 = (-61.7682,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1685,370,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3615,1310,387.5,850,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.372247,0.0966459,-6.04599e-05,-8.7696e-08,1.23754e-10,-7315.85,39.4006], Tmin=(100,'K'), Tmax=(470.264,'K')), NASAPolynomial(coeffs=[8.92289,0.0550059,-2.68099e-05,5.18679e-09,-3.61913e-13,-8463.85,0.944668], Tmin=(470.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-61.7682,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Cds_S) + radical(CCOJ)"""),
)

species(
    label = 'CCC([O])=[C]CC(O)OO(14758)',
    structure = SMILES('CCC([O])=[C]CC(O)OO'),
    E0 = (-202.658,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1685,370,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3615,1310,387.5,850,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.933408,0.113087,-0.000130094,8.1077e-08,-2.05317e-11,-24200.3,41.1774], Tmin=(100,'K'), Tmax=(954.297,'K')), NASAPolynomial(coeffs=[15.8795,0.0426151,-1.93232e-05,3.69315e-09,-2.59243e-13,-27409.2,-39.1484], Tmin=(954.297,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-202.658,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Cds_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCC(OO)=C(O)C[CH][O](14759)',
    structure = SMILES('CCC(OO)=C(O)C[CH][O]'),
    E0 = (-133.64,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3615,1310,387.5,850,1000,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.21309,0.121759,-0.000158439,1.13363e-07,-3.2866e-11,-15891.8,40.7975], Tmin=(100,'K'), Tmax=(839.263,'K')), NASAPolynomial(coeffs=[14.9544,0.0447026,-2.07147e-05,3.95944e-09,-2.76376e-13,-18605.5,-34.3678], Tmin=(839.263,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-133.64,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'CCC([O])C(=O)CC([O])O(14760)',
    structure = SMILES('CCC([O])C(=O)CC([O])O'),
    E0 = (-367.893,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.369009,0.0940575,-7.07799e-05,-3.25827e-08,6.70321e-11,-44130.9,40.105], Tmin=(100,'K'), Tmax=(498.877,'K')), NASAPolynomial(coeffs=[8.2052,0.0553023,-2.66416e-05,5.16947e-09,-3.63126e-13,-45212.3,4.74648], Tmin=(498.877,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-367.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCOJ) + radical(C=OCOJ)"""),
)

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

species(
    label = 'CCC([O])=C(O)C[CH]O(5992)',
    structure = SMILES('CCC([O])=C(O)C[CH]O'),
    E0 = (-346.035,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3025,407.5,1350,352.5,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.36993,0.110839,-0.000125536,7.20084e-08,-1.60384e-11,-41418.7,37.9369], Tmin=(100,'K'), Tmax=(1107.6,'K')), NASAPolynomial(coeffs=[22.6382,0.0241363,-8.11813e-06,1.33487e-09,-8.65893e-14,-46737.1,-80.342], Tmin=(1107.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-346.035,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCsJOH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CC[C]=C(O)CC([O])O(14761)',
    structure = SMILES('CC[C]=C(O)CC([O])O'),
    E0 = (-186.263,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,1685,370,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.264221,0.0974495,-0.000104056,6.11934e-08,-1.4802e-11,-22251.7,37.3705], Tmin=(100,'K'), Tmax=(991.133,'K')), NASAPolynomial(coeffs=[13.7836,0.0407549,-1.82523e-05,3.47862e-09,-2.44064e-13,-25036.4,-30.2769], Tmin=(991.133,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-186.263,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Cds_S) + radical(CCOJ)"""),
)

species(
    label = 'CCC(=O)C(=O)CC([O])O(14762)',
    structure = SMILES('CCC(=O)C(=O)CC([O])O'),
    E0 = (-534.242,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,365,385,505,600,445,480,1700,1720,3615,1277.5,1000,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (145.133,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.74634,0.119978,-0.000196457,1.86792e-07,-6.93441e-11,-64098.6,38.7383], Tmin=(100,'K'), Tmax=(826.679,'K')), NASAPolynomial(coeffs=[4.85561,0.0607051,-3.05388e-05,5.91877e-09,-4.10601e-13,-63925.7,19.4265], Tmin=(826.679,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-534.242,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + radical(CCOJ)"""),
)

species(
    label = 'CCC(=O)C(O)=CC([O])O(14763)',
    structure = SMILES('CCC(=O)C(O)=CC([O])O'),
    E0 = (-528.847,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (145.133,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.95217,0.118473,-0.000173843,1.469e-07,-5.0533e-11,-63436.4,37.7129], Tmin=(100,'K'), Tmax=(776.293,'K')), NASAPolynomial(coeffs=[10.8755,0.0492786,-2.41984e-05,4.69743e-09,-3.28491e-13,-65024.1,-14.7526], Tmin=(776.293,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-528.847,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + radical(CCOJ)"""),
)

species(
    label = 'CCC(=O)C([O])CC([O])O(14764)',
    structure = SMILES('CCC(=O)C([O])CC([O])O'),
    E0 = (-367.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,3615,1277.5,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,180,180,180,1600,2182.41,3200],'cm^-1')),
        HinderedRotor(inertia=(0.130232,'amu*angstrom^2'), symmetry=1, barrier=(2.99429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130232,'amu*angstrom^2'), symmetry=1, barrier=(2.99429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130232,'amu*angstrom^2'), symmetry=1, barrier=(2.99429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130232,'amu*angstrom^2'), symmetry=1, barrier=(2.99429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130232,'amu*angstrom^2'), symmetry=1, barrier=(2.99429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130232,'amu*angstrom^2'), symmetry=1, barrier=(2.99429,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.369009,0.0940575,-7.07799e-05,-3.25827e-08,6.70321e-11,-44130.9,40.105], Tmin=(100,'K'), Tmax=(498.877,'K')), NASAPolynomial(coeffs=[8.2052,0.0553023,-2.66416e-05,5.16947e-09,-3.63126e-13,-45212.3,4.74648], Tmin=(498.877,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-367.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCOJ) + radical(C=OCOJ)"""),
)

species(
    label = 'CCC(=O)C(O)[CH]C([O])O(14765)',
    structure = SMILES('CCC(=O)C(O)[CH]C([O])O'),
    E0 = (-411.724,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.282026,0.102151,-0.000116986,7.98187e-08,-2.32092e-11,-49371.8,43.9873], Tmin=(100,'K'), Tmax=(819.765,'K')), NASAPolynomial(coeffs=[10.0419,0.0517732,-2.48001e-05,4.84496e-09,-3.43521e-13,-51064.4,-3.76729], Tmin=(819.765,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-411.724,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCOJ) + radical(CCJCO)"""),
)

species(
    label = 'CCC(=O)C(O)C[C]([O])O(14766)',
    structure = SMILES('CCC(=O)C(O)C[C]([O])O'),
    E0 = (-406.38,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,360,370,350,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.137477,0.103111,-0.000109331,4.60528e-08,7.14112e-12,-48738.8,41.7363], Tmin=(100,'K'), Tmax=(562.148,'K')), NASAPolynomial(coeffs=[9.38898,0.0536037,-2.60025e-05,5.07342e-09,-3.5811e-13,-50098.7,-1.30506], Tmin=(562.148,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-406.38,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCOJ) + radical(Cs_P)"""),
)

species(
    label = 'C[CH]C(=O)C(O)CC([O])O(14767)',
    structure = SMILES('CC=C([O])C(O)CC([O])O'),
    E0 = (-460.241,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,3010,987.5,1337.5,450,1655,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.575074,0.10647,-0.000121192,7.73673e-08,-2.03966e-11,-55194.5,42.119], Tmin=(100,'K'), Tmax=(911.798,'K')), NASAPolynomial(coeffs=[13.328,0.0454777,-2.08539e-05,4.00407e-09,-2.81557e-13,-57729.9,-23.6716], Tmin=(911.798,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-460.241,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(CCOJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]CC(=O)C(O)CC([O])O(14768)',
    structure = SMILES('[CH2]CC(=O)C(O)CC([O])O'),
    E0 = (-400.037,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,3580,3650,1210,1345,900,1100,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.417451,0.108973,-0.000125819,6.76293e-08,-4.91001e-12,-47965.4,42.6689], Tmin=(100,'K'), Tmax=(584.804,'K')), NASAPolynomial(coeffs=[10.5293,0.0519036,-2.51091e-05,4.88518e-09,-3.43965e-13,-49550.3,-6.87326], Tmin=(584.804,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-400.037,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCOJ) + radical(CJCC=O)"""),
)

species(
    label = 'CCC(=O)C(O)CC([O])[O](14769)',
    structure = SMILES('CCC(=O)C(O)CC([O])[O]'),
    E0 = (-385.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,3615,1277.5,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800,1000,1200,1400,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.447481,0.109011,-0.000155722,1.4166e-07,-5.30029e-11,-46266.3,42.2229], Tmin=(100,'K'), Tmax=(783.766,'K')), NASAPolynomial(coeffs=[5.37028,0.061424,-3.03988e-05,5.92801e-09,-4.1579e-13,-46628.6,19.0795], Tmin=(783.766,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-385.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCOJ) + radical(CCOJ)"""),
)

species(
    label = 'CC[C]1OOC(O)C[C]1O(14678)',
    structure = SMILES('CC[C]1OOC(O)C[C]1O'),
    E0 = (-226.712,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.722263,0.0961841,-7.91343e-05,2.85069e-08,-1.51574e-12,-27090.2,34.571], Tmin=(100,'K'), Tmax=(935.387,'K')), NASAPolynomial(coeffs=[17.8118,0.0356057,-1.1944e-05,1.96798e-09,-1.28584e-13,-31374.7,-57.9754], Tmin=(935.387,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-226.712,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(12dioxane) + radical(C2CsJOOC) + radical(C2CsJOH)"""),
)

species(
    label = 'CCC(=O)C(O)=CC(O)O(14770)',
    structure = SMILES('CCC(=O)C(O)=CC(O)O'),
    E0 = (-754.552,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.03883,0.117662,-0.000147477,1.00773e-07,-2.79525e-11,-90576.1,36.4898], Tmin=(100,'K'), Tmax=(874.673,'K')), NASAPolynomial(coeffs=[15.1575,0.0435927,-2.04498e-05,3.95164e-09,-2.78272e-13,-93409.4,-39.479], Tmin=(874.673,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-754.552,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH)"""),
)

species(
    label = 'CCC(=O)C(O)CC(=O)O(14771)',
    structure = SMILES('CCC(=O)C(O)CC(=O)O'),
    E0 = (-825.758,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0147654,0.0952472,-9.10742e-05,5.0252e-08,-1.19937e-11,-99177,37.1448], Tmin=(100,'K'), Tmax=(975.239,'K')), NASAPolynomial(coeffs=[10.5269,0.0520103,-2.45726e-05,4.7923e-09,-3.40332e-13,-101233,-13.4483], Tmin=(975.239,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-825.758,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsOs)"""),
)

species(
    label = 'CCC(=O)C(=O)CC(O)O(14772)',
    structure = SMILES('CCC(=O)C(=O)CC(O)O'),
    E0 = (-759.947,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.04936,0.121975,-0.000181291,1.57615e-07,-5.53299e-11,-91229.2,38.2758], Tmin=(100,'K'), Tmax=(802.035,'K')), NASAPolynomial(coeffs=[9.3885,0.05457,-2.65218e-05,5.10797e-09,-3.54889e-13,-92409.8,-6.70076], Tmin=(802.035,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-759.947,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs)"""),
)

species(
    label = '[CH2]C(O)(C(=O)CC)C([O])O(13388)',
    structure = SMILES('[CH2]C(O)(C(=O)CC)C([O])O'),
    E0 = (-410.142,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,180,180,180,527.303,627.411,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.160233,'amu*angstrom^2'), symmetry=1, barrier=(3.68408,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160233,'amu*angstrom^2'), symmetry=1, barrier=(3.68408,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160233,'amu*angstrom^2'), symmetry=1, barrier=(3.68408,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160233,'amu*angstrom^2'), symmetry=1, barrier=(3.68408,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160233,'amu*angstrom^2'), symmetry=1, barrier=(3.68408,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160233,'amu*angstrom^2'), symmetry=1, barrier=(3.68408,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160233,'amu*angstrom^2'), symmetry=1, barrier=(3.68408,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.86751,0.140315,-0.000221076,1.86767e-07,-6.18474e-11,-49128.2,41.7575], Tmin=(100,'K'), Tmax=(844.194,'K')), NASAPolynomial(coeffs=[14.2407,0.0460286,-2.16284e-05,4.0579e-09,-2.75883e-13,-51207.8,-29.436], Tmin=(844.194,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-410.142,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCOJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = 'CCC(O)([C]=O)CC([O])O(14773)',
    structure = SMILES('CCC(O)([C]=O)CC([O])O'),
    E0 = (-432.695,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,1855,455,950,3580,3650,1210,1345,900,1100,1380,1390,370,380,2900,435,180,180,180,543.595,611.118,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.15989,'amu*angstrom^2'), symmetry=1, barrier=(3.67619,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15989,'amu*angstrom^2'), symmetry=1, barrier=(3.67619,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15989,'amu*angstrom^2'), symmetry=1, barrier=(3.67619,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15989,'amu*angstrom^2'), symmetry=1, barrier=(3.67619,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15989,'amu*angstrom^2'), symmetry=1, barrier=(3.67619,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15989,'amu*angstrom^2'), symmetry=1, barrier=(3.67619,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15989,'amu*angstrom^2'), symmetry=1, barrier=(3.67619,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.35006,0.127504,-0.000189895,1.59074e-07,-5.34031e-11,-51857.9,41.929], Tmin=(100,'K'), Tmax=(812.341,'K')), NASAPolynomial(coeffs=[12.1888,0.0490407,-2.32255e-05,4.41506e-09,-3.04193e-13,-53668.3,-18.1783], Tmin=(812.341,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-432.695,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCOJ) + radical(CC(C)(O)CJ=O)"""),
)

species(
    label = 'CCC(=O)C1(O)CC(O)O1(13393)',
    structure = SMILES('CCC(=O)C1(O)CC(O)O1'),
    E0 = (-706.437,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.918423,0.0880416,-2.63118e-05,-5.09e-08,3.34605e-11,-84768.7,35.1558], Tmin=(100,'K'), Tmax=(897.739,'K')), NASAPolynomial(coeffs=[27.4892,0.017314,-1.44764e-06,-7.01232e-11,8.74592e-15,-92119.7,-111.364], Tmin=(897.739,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-706.437,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Oxetane)"""),
)

species(
    label = 'C=C(OC)[C](O)CC([O])O(14774)',
    structure = SMILES('[CH2]C(OC)=C(O)CC([O])O'),
    E0 = (-438.417,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,1380,1390,370,380,2900,435,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (146.141,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.51284,0.116587,-0.000129093,7.2648e-08,-1.60454e-11,-52526.8,40.8356], Tmin=(100,'K'), Tmax=(1108.67,'K')), NASAPolynomial(coeffs=[22.507,0.0299258,-1.18424e-05,2.14302e-09,-1.46958e-13,-57852.9,-77.5245], Tmin=(1108.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-438.417,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(CCOJ)"""),
)

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 = (-500.859,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-358.183,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-450.511,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-500.859,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-234.585,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-320.024,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-342.822,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-358.882,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-281.38,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-350.365,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-387.138,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-387.138,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-463.152,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-338.804,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-334.268,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-421.153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-393.958,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-179.565,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-81.8318,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-269.642,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-435.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-475.885,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-58.3393,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-493.327,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-173.5,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (45.3423,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-90.109,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (-68.3692,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (-357.745,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (-103.03,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (56.7418,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (-295.881,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (-316.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (-350.91,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (-213.985,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (-289.97,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (-341.402,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (-291.682,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (-290.458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (-347.972,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (-226.712,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (-437.458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (-437.458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (-483.077,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (-252.824,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (-275.376,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (-492.574,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (-124.617,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['HOCHO(59)', 'C=C(O)C(=O)CC(4626)'],
    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 = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CC[C]([O])C1(O)CC(O)O1(14738)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.724e+10,'s^-1','*|/',3), n=0.478, Ea=(142.676,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 141.5 to 142.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'CCC([O])=C(O)CC(=O)O(14739)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.83701,'m^3/(mol*s)'), n=1.71338, Ea=(46.5052,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;HJ] + [CO-NdNd_O;YJ] for rate rule [CO-NdNd_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['HOCHO(59)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(5.43214e-05,'m^3/(mol*s)'), n=3.00879, Ea=(73.2953,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-OneDeHH] for rate rule [CO-NdH_O;CsJ-CdHH]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond
Ea raised from 70.2 to 73.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H5(29)', '[O]C(O)CC(O)=C=O(14740)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [Ck_O;CsJ-CsHH]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['OH(5)', 'CCC([O])=C(O)CC=O(5990)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [CO-CsH_O;OJ] for rate rule [CO-CsH_O;OJ_pri]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC([O])=C(O)C[C](O)O(14741)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.43381e+07,'s^-1'), n=1.70481, Ea=(158.036,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_NonDe] for rate rule [R2H_S;O_rad_out;Cs_H_out_NDMustO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC([O])=C(O)[CH]C(O)O(14742)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2.07519e+07,'s^-1'), n=1.60667, Ea=(141.977,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_H/Cd] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C[CH]C(O)=C(O)CC([O])O(14743)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(187863,'s^-1'), n=2.03383, Ea=(157.381,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;O_H_out] + [R3H_SS_2Cd;C_rad_out_H/NonDeC;XH_out] for rate rule [R3H_SS_2Cd;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]CC(O)=C(O)CC([O])O(14744)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(0.00963743,'s^-1'), n=3.795, Ea=(83.0524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;C_rad_out_2H;O_H_out] + [R4H_SS(Cd)S;C_rad_out_2H;XH_out] for rate rule [R4H_SS(Cd)S;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CCC(O)=C([O])CC([O])O(14745)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.11e+06,'s^-1','*|/',3), n=1.78, Ea=(113.721,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4H_SDS;O_rad_out;XH_out] for rate rule [R4H_SDS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC(O)=C(O)[CH]C([O])O(14746)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.22e+06,'s^-1','*|/',3), n=1.78, Ea=(113.721,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R4H_SDS;O_rad_out;Cs_H_out_H/(NonDeC/O)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC([O])=C([O])CC(O)O(14747)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(22219.5,'s^-1'), n=1.84103, Ea=(37.7069,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H_CCC;O_rad_out;XH_out] + [R5H_CCC(Cd);Y_rad_out;XH_out] for rate rule [R5H_CCC(Cd);O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CCC(O)=C(O)C[C]([O])O(14748)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(722272,'s^-1'), n=1.6737, Ea=(94.6126,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSMS;Y_rad_out;XH_out] for rate rule [R5H_SSMS;Y_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CCC(O)=C(O)CC([O])[O](14749)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(293856,'s^-1'), n=1.47286, Ea=(78.6904,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6H;O_rad_out;XH_out] + [R6H_RSSMS;Y_rad_out;XH_out] for rate rule [R6H_RSSMS;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['C[CH]C([O])=C(O)CC(O)O(14750)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.12e+09,'s^-1'), n=0, Ea=(79.7052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6H;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6H_RSSMS;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['[CH2]CC([O])=C(O)CC(O)O(14751)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(5.85e+08,'s^-1'), n=0, Ea=(106.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 143 used for R7H;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R7H;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[O][CH]O(171)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.56662e+07,'m^3/(mol*s)'), n=0.074875, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C([O])O(3174)', 'CCC([O])=[C]O(4619)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.83556e+08,'m^3/(mol*s)'), n=-0.424942, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_rad;C_pri_rad] for rate rule [Cd_rad;C_rad/H2/Cs]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CC[C]1OC1(O)CC([O])O(14752)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra] for rate rule [R3_D;doublebond_intra_secNd_NdNd;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC1([O])OC(O)C[C]1O(14753)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.31572e+09,'s^-1'), n=0.656667, Ea=(65.8427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra_secNd;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_secNd;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic
Ea raised from 62.9 to 65.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction22',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC(O)=C(O)CC(=O)O(14754)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CH2(S)(23)', 'CC([O])=C(O)CC([O])O(14755)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.87e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.146, Ea=(0.0118826,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for carbene;C_pri/Cd
Exact match found for rate rule [carbene;C_pri/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene"""),
)

reaction(
    label = 'reaction24',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC1OOC(O)CC=1O(14668)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSSDS;Y_rad_out;Ypri_rad_out] for rate rule [R6_SSSDS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CCC([O])=C(O)C[CH]OO(14756)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(4.263e+10,'s^-1'), n=0, Ea=(92.7451,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnOOH;C_rad_out_H/NonDeC] for rate rule [ROOH;C_rad_out_H/NonDeC]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['CCC(=[C]CC([O])O)OO(14757)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(3.01978e+11,'s^-1'), n=0, Ea=(107.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OOH;Y_rad_out] for rate rule [R2OOH_D;Cd_rad_out_ND]
Euclidian distance = 2.2360679775
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CCC([O])=[C]CC(O)OO(14758)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(3.95074e+10,'s^-1'), n=0, Ea=(112.549,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3OOH_SS;Y_rad_out] for rate rule [R3OOH_SS;Cd_rad_out_double]
Euclidian distance = 2.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction28',
    reactants = ['CCC(OO)=C(O)C[CH][O](14759)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(9.91772e+09,'s^-1'), n=0, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4OOH;Y_rad_out] for rate rule [R4OOH_SSD;Y_rad_out]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC([O])C(=O)CC([O])O(14760)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_CsC;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction30',
    reactants = ['O(4)', 'CCC([O])=C(O)C[CH]O(5992)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/CsO;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction31',
    reactants = ['O(4)', 'CC[C]=C(O)CC([O])O(14761)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction32',
    reactants = ['H(3)', 'CCC(=O)C(=O)CC([O])O(14762)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(10.8137,'m^3/(mol*s)'), n=2.04, Ea=(26.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Od_CO-DeNd;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction33',
    reactants = ['H(3)', 'CCC(=O)C(O)=CC([O])O(14763)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(25.3411,'m^3/(mol*s)'), n=1.79231, Ea=(0.501101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-OneDe;HJ] for rate rule [Cds-CsH_Cds-COOs;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[O][CH]O(171)', 'C=C(O)C(=O)CC(4626)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(0.0105038,'m^3/(mol*s)'), n=2.40545, Ea=(2.17933,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-OneDe;CJ] for rate rule [Cds-HH_Cds-COOs;CJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction35',
    reactants = ['CCC(=O)C([O])CC([O])O(14764)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1.70223e+09,'s^-1'), n=1.15155, Ea=(153.908,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_OneDe] for rate rule [R2H_S;O_rad_out;Cs_H_out_CO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction36',
    reactants = ['CCC(=O)C(O)[CH]C([O])O(14765)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(8.83e+10,'s^-1'), n=0.3, Ea=(121.754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_CO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['CCC(=O)C(O)C[C]([O])O(14766)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(2.3012e-19,'s^-1'), n=9.03667, Ea=(64.9775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;Y_rad_out;Cs_H_out_OneDe] for rate rule [R3H_SS_Cs;Y_rad_out;Cs_H_out_CO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction38',
    reactants = ['C[CH]C(=O)C(O)CC([O])O(14767)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(7.66994e+09,'s^-1'), n=0.768667, Ea=(168.559,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_NonDe] for rate rule [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['[CH2]CC(=O)C(O)CC([O])O(14768)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS39',
    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 = 'reaction40',
    reactants = ['CCC(=O)C(O)CC([O])[O](14769)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(0.00362,'s^-1'), n=4.25, Ea=(37.9489,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_OneDe] for rate rule [R4H_SSS;O_rad_out;Cs_H_out_CO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CC[C]1OOC(O)C[C]1O(14678)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(3.41956e+10,'s^-1'), n=0.267163, Ea=(274.146,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_linear;multiplebond_intra;radadd_intra] for rate rule [R6_linear;carbonyl_intra_Nd;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic
Ea raised from 272.1 to 274.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction42',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC(=O)C(O)=CC(O)O(14770)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction43',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC(=O)C(O)CC(=O)O(14771)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction44',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC(=O)C(=O)CC(O)O(14772)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(1.07e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_De] for rate rule [R5radEndo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction45',
    reactants = ['[CH2]C(O)(C(=O)CC)C([O])O(13388)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS45',
    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 = 'reaction46',
    reactants = ['CCC(O)([C]=O)CC([O])O(14773)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS46',
    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;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction47',
    reactants = ['CCC(=O)[C](O)CC([O])O(13387)'],
    products = ['CCC(=O)C1(O)CC(O)O1(13393)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_OneDe/O;Opri_rad]
Euclidian distance = 3.16227766017
family: Birad_recombination"""),
)

reaction(
    label = 'reaction48',
    reactants = ['C=C(OC)[C](O)CC([O])O(14774)'],
    products = ['CCC(=O)[C](O)CC([O])O(13387)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

network(
    label = '2753',
    isomers = [
        'CCC(=O)[C](O)CC([O])O(13387)',
    ],
    reactants = [
        ('HOCHO(59)', 'C=C(O)C(=O)CC(4626)'),
        ('HOCHO(59)', '[CH2]C(O)=C([O])CC(4557)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '2753',
    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,
)

