Molecule SMILES: C1CC2(C1)CNC2=O
Rotational constants A, B, C (GHz): 3.41989, 1.92547, 1.54621
Dipole moment mu (Debye): 3.4403
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 870.5052
Zero-point vibrational energy (Hartree): 0.14332
Internal energy at 0 K (Hartree): -363.87468
Internal energy at 298.15 K (Hartree): -363.867211
Enthalpy at 298.15 K (Hartree): -363.866267
Free energy at 298.15 K (Hartree): -363.906673
Heat capacity at 298.15 K (cal/mol K): 27.698
Atomization energy at 0 K (kcal/mol): -1658.601040859
Atomization energy at 298.15 K (kcal/mol): -1669.02333784
Atomization enthalpy at 298.15 K (kcal/mol): -1678.506881357
Atomization free energy at 298.15 K (kcal/mol): -1544.926530491