Molecule SMILES: CC1CCC(CC=O)C1
Rotational constants A, B, C (GHz): 4.49585, 0.7523, 0.68377
Dipole moment mu (Debye): 2.8555
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1691.1917
Zero-point vibrational energy (Hartree): 0.205417
Internal energy at 0 K (Hartree): -388.325521
Internal energy at 298.15 K (Hartree): -388.315633
Enthalpy at 298.15 K (Hartree): -388.314688
Free energy at 298.15 K (Hartree): -388.361892
Heat capacity at 298.15 K (cal/mol K): 35.874
Atomization energy at 0 K (kcal/mol): -2185.578706496
Atomization energy at 298.15 K (kcal/mol): -2199.8156306881
Atomization enthalpy at 298.15 K (kcal/mol): -2212.855895217
Atomization free energy at 298.15 K (kcal/mol): -2032.4050146141