Molecule SMILES: OC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 6.84057, 2.29947, 1.72428
Dipole moment mu (Debye): 2.3767
Isotropic polarizability alpha (Bohr^3): 49.46
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 658.0445
Zero-point vibrational energy (Hartree): 0.078652
Internal energy at 0 K (Hartree): -376.587741
Internal energy at 298.15 K (Hartree): -376.58136
Enthalpy at 298.15 K (Hartree): -376.580416
Free energy at 298.15 K (Hartree): -376.617825
Heat capacity at 298.15 K (cal/mol K): 23.144
Atomization energy at 0 K (kcal/mol): -1097.797502577
Atomization energy at 298.15 K (kcal/mol): -1103.569330359
Atomization enthalpy at 298.15 K (kcal/mol): -1109.495525355
Atomization free energy at 298.15 K (kcal/mol): -1024.915469772