Molecule SMILES: CC1C2NC(=O)C1C2C
Rotational constants A, B, C (GHz): 2.41126, 1.56838, 1.25687
Dipole moment mu (Debye): 3.8401
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1102.5332
Zero-point vibrational energy (Hartree): 0.171989
Internal energy at 0 K (Hartree): -403.165905
Internal energy at 298.15 K (Hartree): -403.15753
Enthalpy at 298.15 K (Hartree): -403.156586
Free energy at 298.15 K (Hartree): -403.198353
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -1937.156678522
Atomization energy at 298.15 K (kcal/mol): -1949.6767380901
Atomization enthalpy at 298.15 K (kcal/mol): -1960.938642113
Atomization free energy at 298.15 K (kcal/mol): -1801.269604572