Molecule SMILES: O=C1C=NON=NC1=O
Rotational constants A, B, C (GHz): 1.97863, 1.16265, 1.13542
Dipole moment mu (Debye): 2.7801
Isotropic polarizability alpha (Bohr^3): 52.34
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.1443
HOMO-LUMO gap (Hartree): 0.1335
Electronic spatial extent r2 (Bohr^2): 1137.4377
Zero-point vibrational energy (Hartree): 0.048795
Internal energy at 0 K (Hartree): -504.763168
Internal energy at 298.15 K (Hartree): -504.75372
Enthalpy at 298.15 K (Hartree): -504.752776
Free energy at 298.15 K (Hartree): -504.801988
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1115.246017831
Atomization energy at 298.15 K (kcal/mol): -1118.204722766
Atomization enthalpy at 298.15 K (kcal/mol): -1123.536666739
Atomization free energy at 298.15 K (kcal/mol): -1049.083978907