Molecule SMILES: CC1CC(O)CC1C=O
Rotational constants A, B, C (GHz): 2.03961, 1.44632, 1.08778
Dipole moment mu (Debye): 3.4762
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1213.6817
Zero-point vibrational energy (Hartree): 0.181901
Internal energy at 0 K (Hartree): -424.249871
Internal energy at 298.15 K (Hartree): -424.240376
Enthalpy at 298.15 K (Hartree): -424.239432
Free energy at 298.15 K (Hartree): -424.284834
Heat capacity at 298.15 K (cal/mol K): 35.208
Atomization energy at 0 K (kcal/mol): -2001.7744177971
Atomization energy at 298.15 K (kcal/mol): -2014.4802200291
Atomization enthalpy at 298.15 K (kcal/mol): -2026.3351200571
Atomization free energy at 298.15 K (kcal/mol): -1860.832131343