Molecule SMILES: CC1C(O)CC(O)C1C
Rotational constants A, B, C (GHz): 2.3071, 1.37303, 1.12927
Dipole moment mu (Debye): 2.6194
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1216.7542
Zero-point vibrational energy (Hartree): 0.205292
Internal energy at 0 K (Hartree): -425.43852
Internal energy at 298.15 K (Hartree): -425.428479
Enthalpy at 298.15 K (Hartree): -425.427535
Free energy at 298.15 K (Hartree): -425.472797
Heat capacity at 298.15 K (cal/mol K): 38.56
Atomization energy at 0 K (kcal/mol): -2119.8107432241
Atomization energy at 298.15 K (kcal/mol): -2133.95103103
Atomization enthalpy at 298.15 K (kcal/mol): -2146.991923068
Atomization free energy at 298.15 K (kcal/mol): -1965.067023824