Molecule SMILES: CC1(C)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.63096, 2.27851, 1.75192
Dipole moment mu (Debye): 3.5842
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 840.3028
Zero-point vibrational energy (Hartree): 0.140987
Internal energy at 0 K (Hartree): -363.837385
Internal energy at 298.15 K (Hartree): -363.829485
Enthalpy at 298.15 K (Hartree): -363.828541
Free energy at 298.15 K (Hartree): -363.869122
Heat capacity at 298.15 K (cal/mol K): 29.851
Atomization energy at 0 K (kcal/mol): -1635.198092704
Atomization energy at 298.15 K (kcal/mol): -1645.349933306
Atomization enthalpy at 298.15 K (kcal/mol): -1654.833476823
Atomization free energy at 298.15 K (kcal/mol): -1521.3629400321