Molecule SMILES: CNC(=O)CN1CC1C
Rotational constants A, B, C (GHz): 3.5993, 0.83628, 0.7357
Dipole moment mu (Debye): 3.6786
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1612.1605
Zero-point vibrational energy (Hartree): 0.181576
Internal energy at 0 K (Hartree): -420.412325
Internal energy at 298.15 K (Hartree): -420.402034
Enthalpy at 298.15 K (Hartree): -420.401089
Free energy at 298.15 K (Hartree): -420.448598
Heat capacity at 298.15 K (cal/mol K): 36.415
Atomization energy at 0 K (kcal/mol): -1942.840655044
Atomization energy at 298.15 K (kcal/mol): -1955.046332603
Atomization enthalpy at 298.15 K (kcal/mol): -1966.900605122
Atomization free energy at 298.15 K (kcal/mol): -1802.360215214