Molecule SMILES: CC1CC(=O)CC1O
Rotational constants A, B, C (GHz): 3.2891, 1.67661, 1.31229
Dipole moment mu (Debye): 2.3433
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 963.5624
Zero-point vibrational energy (Hartree): 0.153158
Internal energy at 0 K (Hartree): -384.975105
Internal energy at 298.15 K (Hartree): -384.966971
Enthalpy at 298.15 K (Hartree): -384.966027
Free energy at 298.15 K (Hartree): -385.007583
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1733.546950765
Atomization energy at 298.15 K (kcal/mol): -1744.440507005
Atomization enthalpy at 298.15 K (kcal/mol): -1754.517046527
Atomization free energy at 298.15 K (kcal/mol): -1613.5433846231