Molecule SMILES: N=C1N=CC=NOC1=O
Rotational constants A, B, C (GHz): 2.49637, 1.94237, 1.30266
Dipole moment mu (Debye): 5.5014
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.1102
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 917.7979
Zero-point vibrational energy (Hartree): 0.076975
Internal energy at 0 K (Hartree): -468.765988
Internal energy at 298.15 K (Hartree): -468.758787
Enthalpy at 298.15 K (Hartree): -468.757843
Free energy at 298.15 K (Hartree): -468.798118
Heat capacity at 298.15 K (cal/mol K): 26.016
Atomization energy at 0 K (kcal/mol): -1253.34882606
Atomization energy at 298.15 K (kcal/mol): -1259.495276715
Atomization enthalpy at 298.15 K (kcal/mol): -1266.013212698
Atomization free energy at 298.15 K (kcal/mol): -1169.873813826