Molecule SMILES: O=CN1C2C3C1C2C3=O
Rotational constants A, B, C (GHz): 6.12006, 1.04672, 1.01359
Dipole moment mu (Debye): 2.1616
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1121.2771
Zero-point vibrational energy (Hartree): 0.100378
Internal energy at 0 K (Hartree): -436.620236
Internal energy at 298.15 K (Hartree): -436.613319
Enthalpy at 298.15 K (Hartree): -436.612375
Free energy at 298.15 K (Hartree): -436.651988
Heat capacity at 298.15 K (cal/mol K): 26.02
Atomization energy at 0 K (kcal/mol): -1459.09647698
Atomization energy at 298.15 K (kcal/mol): -1467.1995006971
Atomization enthalpy at 298.15 K (kcal/mol): -1474.90342869
Atomization free energy at 298.15 K (kcal/mol): -1362.62951841