Molecule SMILES: CC1(O)C2C3CC1(C)N23
Rotational constants A, B, C (GHz): 2.30577, 1.84005, 1.58817
Dipole moment mu (Debye): 1.5246
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 982.5031
Zero-point vibrational energy (Hartree): 0.170093
Internal energy at 0 K (Hartree): -403.101252
Internal energy at 298.15 K (Hartree): -403.092771
Enthalpy at 298.15 K (Hartree): -403.091827
Free energy at 298.15 K (Hartree): -403.133477
Heat capacity at 298.15 K (cal/mol K): 33.939
Atomization energy at 0 K (kcal/mol): -1896.5863391451
Atomization energy at 298.15 K (kcal/mol): -1909.0398827591
Atomization enthalpy at 298.15 K (kcal/mol): -1920.301786782
Atomization free energy at 298.15 K (kcal/mol): -1760.5593306881