Molecule SMILES: CNC(=O)N1CCC1C
Rotational constants A, B, C (GHz): 3.18082, 1.07708, 0.85647
Dipole moment mu (Debye): 3.5067
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1413.2206
Zero-point vibrational energy (Hartree): 0.182357
Internal energy at 0 K (Hartree): -420.438269
Internal energy at 298.15 K (Hartree): -420.428116
Enthalpy at 298.15 K (Hartree): -420.427172
Free energy at 298.15 K (Hartree): -420.473966
Heat capacity at 298.15 K (cal/mol K): 35.894
Atomization energy at 0 K (kcal/mol): -1959.12074854
Atomization energy at 298.15 K (kcal/mol): -1971.413022341
Atomization enthalpy at 298.15 K (kcal/mol): -1983.267922369
Atomization free energy at 298.15 K (kcal/mol): -1818.278863526