Molecule SMILES: Cn1c2c(nn1)onn2
Rotational constants A, B, C (GHz): 3.65351, 1.719, 1.17772
Dipole moment mu (Debye): 4.2045
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 937.0417
Zero-point vibrational energy (Hartree): 0.078569
Internal energy at 0 K (Hartree): -464.91186
Internal energy at 298.15 K (Hartree): -464.905127
Enthalpy at 298.15 K (Hartree): -464.904183
Free energy at 298.15 K (Hartree): -464.943293
Heat capacity at 298.15 K (cal/mol K): 24.33
Atomization energy at 0 K (kcal/mol): -1184.009709069
Atomization energy at 298.15 K (kcal/mol): -1190.449206427
Atomization enthalpy at 298.15 K (kcal/mol): -1196.96714241
Atomization free energy at 298.15 K (kcal/mol): -1099.737132896