Molecule SMILES: CC(=O)C12CC1C1NC21
Rotational constants A, B, C (GHz): 3.3367, 1.3729, 1.12046
Dipole moment mu (Debye): 3.7977
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1105.0562
Zero-point vibrational energy (Hartree): 0.146648
Internal energy at 0 K (Hartree): -401.884037
Internal energy at 298.15 K (Hartree): -401.875923
Enthalpy at 298.15 K (Hartree): -401.874979
Free energy at 298.15 K (Hartree): -401.916891
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -1760.624591624
Atomization energy at 298.15 K (kcal/mol): -1771.531325553
Atomization enthalpy at 298.15 K (kcal/mol): -1781.607237566
Atomization free energy at 298.15 K (kcal/mol): -1638.3632481001