Molecule SMILES: O=C1C2C3CN2C3C1=O
Rotational constants A, B, C (GHz): 3.26831, 1.70742, 1.28534
Dipole moment mu (Debye): 4.9349
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0934
HOMO-LUMO gap (Hartree): 0.1431
Electronic spatial extent r2 (Bohr^2): 932.7536
Zero-point vibrational energy (Hartree): 0.102158
Internal energy at 0 K (Hartree): -436.628011
Internal energy at 298.15 K (Hartree): -436.621616
Enthalpy at 298.15 K (Hartree): -436.620671
Free energy at 298.15 K (Hartree): -436.658891
Heat capacity at 298.15 K (cal/mol K): 25.047
Atomization energy at 0 K (kcal/mol): -1463.9753594551
Atomization energy at 298.15 K (kcal/mol): -1472.40594287
Atomization enthalpy at 298.15 K (kcal/mol): -1480.109243354
Atomization free energy at 298.15 K (kcal/mol): -1366.961213037