Molecule SMILES: N=C1N=CN=NOC1=O
Rotational constants A, B, C (GHz): 2.63537, 1.90926, 1.30139
Dipole moment mu (Debye): 4.5087
Isotropic polarizability alpha (Bohr^3): 62.75
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): -0.1306
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 896.4988
Zero-point vibrational energy (Hartree): 0.063998
Internal energy at 0 K (Hartree): -484.800977
Internal energy at 298.15 K (Hartree): -484.793699
Enthalpy at 298.15 K (Hartree): -484.792755
Free energy at 298.15 K (Hartree): -484.833095
Heat capacity at 298.15 K (cal/mol K): 26.038
Atomization energy at 0 K (kcal/mol): -1126.700567117
Atomization energy at 298.15 K (kcal/mol): -1131.909519326
Atomization enthalpy at 298.15 K (kcal/mol): -1137.834459304
Atomization free energy at 298.15 K (kcal/mol): -1049.595398742