Molecule SMILES: CC1CC(=O)C2NC12C
Rotational constants A, B, C (GHz): 2.47903, 1.51572, 1.13153
Dipole moment mu (Debye): 3.6388
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1145.488
Zero-point vibrational energy (Hartree): 0.170892
Internal energy at 0 K (Hartree): -403.167311
Internal energy at 298.15 K (Hartree): -403.158605
Enthalpy at 298.15 K (Hartree): -403.157661
Free energy at 298.15 K (Hartree): -403.20028
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1938.0389561761
Atomization energy at 298.15 K (kcal/mol): -1950.3513102651
Atomization enthalpy at 298.15 K (kcal/mol): -1961.613214288
Atomization free energy at 298.15 K (kcal/mol): -1802.4788144151