Molecule SMILES: CC1NC(=O)C1CC=O
Rotational constants A, B, C (GHz): 2.4704, 1.14316, 0.83574
Dipole moment mu (Debye): 5.2299
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1352.7044
Zero-point vibrational energy (Hartree): 0.145853
Internal energy at 0 K (Hartree): -439.119619
Internal energy at 298.15 K (Hartree): -439.110177
Enthalpy at 298.15 K (Hartree): -439.109233
Free energy at 298.15 K (Hartree): -439.15491
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1771.778564099
Atomization energy at 298.15 K (kcal/mol): -1781.851338567
Atomization enthalpy at 298.15 K (kcal/mol): -1791.92725058
Atomization free energy at 298.15 K (kcal/mol): -1650.790436336