Molecule SMILES: C1NC1C1=CN=NO1
Rotational constants A, B, C (GHz): 6.53997, 1.44545, 1.29282
Dipole moment mu (Debye): 5.2154
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 901.0019
Zero-point vibrational energy (Hartree): 0.096592
Internal energy at 0 K (Hartree): -394.725825
Internal energy at 298.15 K (Hartree): -394.719382
Enthalpy at 298.15 K (Hartree): -394.718438
Free energy at 298.15 K (Hartree): -394.757045
Heat capacity at 298.15 K (cal/mol K): 23.324
Atomization energy at 0 K (kcal/mol): -1268.32746589
Atomization energy at 298.15 K (kcal/mol): -1275.838121111
Atomization enthalpy at 298.15 K (kcal/mol): -1282.949680608
Atomization free energy at 298.15 K (kcal/mol): -1180.293600771