Molecule SMILES: CC(=O)C1CNC(=O)N1
Rotational constants A, B, C (GHz): 3.19764, 1.22428, 1.01776
Dipole moment mu (Debye): 5.8068
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1178.8348
Zero-point vibrational energy (Hartree): 0.13679
Internal energy at 0 K (Hartree): -455.21301
Internal energy at 298.15 K (Hartree): -455.204408
Enthalpy at 298.15 K (Hartree): -455.203464
Free energy at 298.15 K (Hartree): -455.246927
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1681.7780857741
Atomization energy at 298.15 K (kcal/mol): -1691.4887875491
Atomization enthalpy at 298.15 K (kcal/mol): -1700.971703557
Atomization free energy at 298.15 K (kcal/mol): -1566.3051346121