Molecule SMILES: c1c2c(n[nH]1)nno2
Rotational constants A, B, C (GHz): 5.56776, 2.3055, 1.63039
Dipole moment mu (Debye): 4.7699
Isotropic polarizability alpha (Bohr^3): 55.46
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 678.1247
Zero-point vibrational energy (Hartree): 0.062881
Internal energy at 0 K (Hartree): -409.593405
Internal energy at 298.15 K (Hartree): -409.588115
Enthalpy at 298.15 K (Hartree): -409.587171
Free energy at 298.15 K (Hartree): -409.622637
Heat capacity at 298.15 K (cal/mol K): 20.114
Atomization energy at 0 K (kcal/mol): -1036.97117268
Atomization energy at 298.15 K (kcal/mol): -1042.539060037
Atomization enthalpy at 298.15 K (kcal/mol): -1047.871631519
Atomization free energy at 298.15 K (kcal/mol): -967.438155408