Molecule SMILES: CCN1CC(C1)NC=O
Rotational constants A, B, C (GHz): 5.68811, 0.66863, 0.65197
Dipole moment mu (Debye): 3.9736
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1772.0064
Zero-point vibrational energy (Hartree): 0.182355
Internal energy at 0 K (Hartree): -420.409882
Internal energy at 298.15 K (Hartree): -420.400191
Enthalpy at 298.15 K (Hartree): -420.399247
Free energy at 298.15 K (Hartree): -420.445525
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -1941.307650557
Atomization energy at 298.15 K (kcal/mol): -1953.8898335161
Atomization enthalpy at 298.15 K (kcal/mol): -1965.744733544
Atomization free energy at 298.15 K (kcal/mol): -1800.431880057