Molecule SMILES: NC1=C(O)C(=N)ON=N1
Rotational constants A, B, C (GHz): 2.4484, 1.92244, 1.0779
Dipole moment mu (Debye): 2.5332
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1413
Electronic spatial extent r2 (Bohr^2): 1009.9117
Zero-point vibrational energy (Hartree): 0.088836
Internal energy at 0 K (Hartree): -486.031894
Internal energy at 298.15 K (Hartree): -486.024142
Enthalpy at 298.15 K (Hartree): -486.023198
Free energy at 298.15 K (Hartree): -486.063919
Heat capacity at 298.15 K (cal/mol K): 29.434
Atomization energy at 0 K (kcal/mol): -1271.260442956
Atomization energy at 298.15 K (kcal/mol): -1277.949061387
Atomization enthalpy at 298.15 K (kcal/mol): -1285.059993375
Atomization free energy at 298.15 K (kcal/mol): -1180.725954472