Molecule SMILES: c1c2c(c([nH]1)N)nno2
Rotational constants A, B, C (GHz): 3.45608, 1.6538, 1.12193
Dipole moment mu (Debye): 5.7458
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 977.2138
Zero-point vibrational energy (Hartree): 0.091058
Internal energy at 0 K (Hartree): -448.899406
Internal energy at 298.15 K (Hartree): -448.892252
Enthalpy at 298.15 K (Hartree): -448.891307
Free energy at 298.15 K (Hartree): -448.930846
Heat capacity at 298.15 K (cal/mol K): 27.289
Atomization energy at 0 K (kcal/mol): -1324.798883327
Atomization energy at 298.15 K (kcal/mol): -1331.863379649
Atomization enthalpy at 298.15 K (kcal/mol): -1338.973684128
Atomization free energy at 298.15 K (kcal/mol): -1234.15332575