Molecule SMILES: Cn1cc2c(n1)nno2
Rotational constants A, B, C (GHz): 5.38457, 1.32779, 1.0725
Dipole moment mu (Debye): 5.32
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1032.6268
Zero-point vibrational energy (Hartree): 0.090244
Internal energy at 0 K (Hartree): -448.883563
Internal energy at 298.15 K (Hartree): -448.87649
Enthalpy at 298.15 K (Hartree): -448.875546
Free energy at 298.15 K (Hartree): -448.915502
Heat capacity at 298.15 K (cal/mol K): 25.714
Atomization energy at 0 K (kcal/mol): -1314.85725824
Atomization energy at 298.15 K (kcal/mol): -1321.972582791
Atomization enthalpy at 298.15 K (kcal/mol): -1329.083514779
Atomization free energy at 298.15 K (kcal/mol): -1224.524827654