Molecule SMILES: CC1CCC(CO)C1C
Rotational constants A, B, C (GHz): 3.00697, 1.00843, 0.86034
Dipole moment mu (Debye): 1.5989
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1465.3843
Zero-point vibrational energy (Hartree): 0.229487
Internal energy at 0 K (Hartree): -389.508152
Internal energy at 298.15 K (Hartree): -389.497862
Enthalpy at 298.15 K (Hartree): -389.496918
Free energy at 298.15 K (Hartree): -389.543188
Heat capacity at 298.15 K (cal/mol K): 39
Atomization energy at 0 K (kcal/mol): -2299.8386827611
Atomization energy at 298.15 K (kcal/mol): -2315.6004538231
Atomization enthalpy at 298.15 K (kcal/mol): -2329.827337871
Atomization free energy at 298.15 K (kcal/mol): -2132.4563045921