Molecule SMILES: OC1=NOC(=N)C(O)=N1
Rotational constants A, B, C (GHz): 3.15524, 1.52229, 1.02686
Dipole moment mu (Debye): 1.5766
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1037.7342
Zero-point vibrational energy (Hartree): 0.078083
Internal energy at 0 K (Hartree): -505.932412
Internal energy at 298.15 K (Hartree): -505.925266
Enthalpy at 298.15 K (Hartree): -505.924322
Free energy at 298.15 K (Hartree): -505.964346
Heat capacity at 298.15 K (cal/mol K): 26.872
Atomization energy at 0 K (kcal/mol): -1221.105531113
Atomization energy at 298.15 K (kcal/mol): -1227.2858672541
Atomization enthalpy at 298.15 K (kcal/mol): -1233.8038032371
Atomization free energy at 298.15 K (kcal/mol): -1137.251503443