Molecule SMILES: OC1C2C3NC3C2C1=O
Rotational constants A, B, C (GHz): 2.51081, 1.88128, 1.50155
Dipole moment mu (Debye): 4.8288
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 912.2605
Zero-point vibrational energy (Hartree): 0.125013
Internal energy at 0 K (Hartree): -437.821317
Internal energy at 298.15 K (Hartree): -437.814254
Enthalpy at 298.15 K (Hartree): -437.81331
Free energy at 298.15 K (Hartree): -437.852715
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1584.9339942951
Atomization energy at 298.15 K (kcal/mol): -1594.722507186
Atomization enthalpy at 298.15 K (kcal/mol): -1603.612427189
Atomization free energy at 298.15 K (kcal/mol): -1474.873935767