Molecule SMILES: c1c(c2c([nH]1)nno2)N
Rotational constants A, B, C (GHz): 3.39543, 1.69019, 1.1301
Dipole moment mu (Debye): 5.3043
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 972.4026
Zero-point vibrational energy (Hartree): 0.09083
Internal energy at 0 K (Hartree): -448.898876
Internal energy at 298.15 K (Hartree): -448.891474
Enthalpy at 298.15 K (Hartree): -448.89053
Free energy at 298.15 K (Hartree): -448.930646
Heat capacity at 298.15 K (cal/mol K): 27.536
Atomization energy at 0 K (kcal/mol): -1324.466303557
Atomization energy at 298.15 K (kcal/mol): -1331.375177647
Atomization enthalpy at 298.15 K (kcal/mol): -1338.486109635
Atomization free energy at 298.15 K (kcal/mol): -1234.02782395