Molecule SMILES: c1c2c(cno2)on1
Rotational constants A, B, C (GHz): 5.73526, 2.22612, 1.60366
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 53.92
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 688.3864
Zero-point vibrational energy (Hartree): 0.062811
Internal energy at 0 K (Hartree): -413.399299
Internal energy at 298.15 K (Hartree): -413.394348
Enthalpy at 298.15 K (Hartree): -413.393404
Free energy at 298.15 K (Hartree): -413.428368
Heat capacity at 298.15 K (cal/mol K): 18.897
Atomization energy at 0 K (kcal/mol): -1076.043020565
Atomization energy at 298.15 K (kcal/mol): -1081.824260982
Atomization enthalpy at 298.15 K (kcal/mol): -1087.156832464
Atomization free energy at 298.15 K (kcal/mol): -1006.767909492