Molecule SMILES: OC1CC2NC2C1=O
Rotational constants A, B, C (GHz): 3.25508, 2.20211, 1.50881
Dipole moment mu (Debye): 3.7365
Isotropic polarizability alpha (Bohr^3): 60.7
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 821.0519
Zero-point vibrational energy (Hartree): 0.11978
Internal energy at 0 K (Hartree): -399.789718
Internal energy at 298.15 K (Hartree): -399.782839
Enthalpy at 298.15 K (Hartree): -399.781895
Free energy at 298.15 K (Hartree): -399.820942
Heat capacity at 298.15 K (cal/mol K): 26.247
Atomization energy at 0 K (kcal/mol): -1468.953388352
Atomization energy at 298.15 K (kcal/mol): -1477.9681826461
Atomization enthalpy at 298.15 K (kcal/mol): -1486.265734153
Atomization free energy at 298.15 K (kcal/mol): -1367.911261663