Molecule SMILES: CC1(O)CC(=O)C1O
Rotational constants A, B, C (GHz): 2.96258, 1.82583, 1.51268
Dipole moment mu (Debye): 2.7464
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 884.9555
Zero-point vibrational energy (Hartree): 0.127148
Internal energy at 0 K (Hartree): -420.878314
Internal energy at 298.15 K (Hartree): -420.86973
Enthalpy at 298.15 K (Hartree): -420.868786
Free energy at 298.15 K (Hartree): -420.91089
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -1536.4764942971
Atomization energy at 298.15 K (kcal/mol): -1545.30993849
Atomization enthalpy at 298.15 K (kcal/mol): -1554.200486002
Atomization free energy at 298.15 K (kcal/mol): -1429.6493621371