Molecule SMILES: CNC(=O)N1CC(=O)C1
Rotational constants A, B, C (GHz): 4.68409, 0.89537, 0.77935
Dipole moment mu (Debye): 3.4429
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1424.0949
Zero-point vibrational energy (Hartree): 0.134694
Internal energy at 0 K (Hartree): -455.176384
Internal energy at 298.15 K (Hartree): -455.167067
Enthalpy at 298.15 K (Hartree): -455.166123
Free energy at 298.15 K (Hartree): -455.211557
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1658.79494114
Atomization energy at 298.15 K (kcal/mol): -1668.05697398
Atomization enthalpy at 298.15 K (kcal/mol): -1677.539889988
Atomization free energy at 298.15 K (kcal/mol): -1544.110141282