Molecule SMILES: CC1CCC(=O)C(O)C1
Rotational constants A, B, C (GHz): 2.62765, 1.2803, 0.93158
Dipole moment mu (Debye): 3.1876
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1291.2876
Zero-point vibrational energy (Hartree): 0.183155
Internal energy at 0 K (Hartree): -424.274222
Internal energy at 298.15 K (Hartree): -424.265363
Enthalpy at 298.15 K (Hartree): -424.264419
Free energy at 298.15 K (Hartree): -424.307497
Heat capacity at 298.15 K (cal/mol K): 34.437
Atomization energy at 0 K (kcal/mol): -2017.0548894561
Atomization energy at 298.15 K (kcal/mol): -2030.159787412
Atomization enthalpy at 298.15 K (kcal/mol): -2042.01468744
Atomization free energy at 298.15 K (kcal/mol): -1875.0533678101