Molecule SMILES: OCC12COC1C=CC2
Rotational constants A, B, C (GHz): 2.67435, 1.52841, 1.18863
Dipole moment mu (Debye): 2.3081
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1081.3429
Zero-point vibrational energy (Hartree): 0.160094
Internal energy at 0 K (Hartree): -423.00946
Internal energy at 298.15 K (Hartree): -423.001321
Enthalpy at 298.15 K (Hartree): -423.000377
Free energy at 298.15 K (Hartree): -423.042248
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1851.256971512
Atomization energy at 298.15 K (kcal/mol): -1863.0365704601
Atomization enthalpy at 298.15 K (kcal/mol): -1873.705478478
Atomization free energy at 298.15 K (kcal/mol): -1722.320814755