Molecule SMILES: NC1=NON=C1OC=N
Rotational constants A, B, C (GHz): 3.52793, 1.15398, 0.87167
Dipole moment mu (Debye): 1.9817
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1220.0206
Zero-point vibrational energy (Hartree): 0.089034
Internal energy at 0 K (Hartree): -486.010977
Internal energy at 298.15 K (Hartree): -486.002945
Enthalpy at 298.15 K (Hartree): -486.002001
Free energy at 298.15 K (Hartree): -486.044563
Heat capacity at 298.15 K (cal/mol K): 28.439
Atomization energy at 0 K (kcal/mol): -1258.134837203
Atomization energy at 298.15 K (kcal/mol): -1264.647753114
Atomization enthalpy at 298.15 K (kcal/mol): -1271.758685102
Atomization free energy at 298.15 K (kcal/mol): -1168.579890268