Molecule SMILES: OC1CC1(O)CC1CO1
Rotational constants A, B, C (GHz): 4.17066, 0.87319, 0.8351
Dipole moment mu (Debye): 2.3633
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1415.252
Zero-point vibrational energy (Hartree): 0.156793
Internal energy at 0 K (Hartree): -460.111422
Internal energy at 298.15 K (Hartree): -460.102054
Enthalpy at 298.15 K (Hartree): -460.10111
Free energy at 298.15 K (Hartree): -460.146122
Heat capacity at 298.15 K (cal/mol K): 34.861
Atomization energy at 0 K (kcal/mol): -1778.5631914071
Atomization energy at 298.15 K (kcal/mol): -1789.5709542851
Atomization enthalpy at 298.15 K (kcal/mol): -1800.2398623031
Atomization free energy at 298.15 K (kcal/mol): -1650.570808186