Molecule SMILES: C(=N)Nc1c(nno1)O
Rotational constants A, B, C (GHz): 3.35627, 1.28505, 0.92926
Dipole moment mu (Debye): 5.4163
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1151.4708
Zero-point vibrational energy (Hartree): 0.088711
Internal energy at 0 K (Hartree): -486.028333
Internal energy at 298.15 K (Hartree): -486.020114
Enthalpy at 298.15 K (Hartree): -486.01917
Free energy at 298.15 K (Hartree): -486.062146
Heat capacity at 298.15 K (cal/mol K): 28.916
Atomization energy at 0 K (kcal/mol): -1269.025883407
Atomization energy at 298.15 K (kcal/mol): -1275.421455135
Atomization enthalpy at 298.15 K (kcal/mol): -1282.532387123
Atomization free energy at 298.15 K (kcal/mol): -1179.613381015