Molecule SMILES: Cc1c2c(n[nH]1)onn2
Rotational constants A, B, C (GHz): 3.4802, 1.65689, 1.13036
Dipole moment mu (Debye): 5.7853
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 984.8374
Zero-point vibrational energy (Hartree): 0.090421
Internal energy at 0 K (Hartree): -448.894422
Internal energy at 298.15 K (Hartree): -448.887241
Enthalpy at 298.15 K (Hartree): -448.886296
Free energy at 298.15 K (Hartree): -448.926758
Heat capacity at 298.15 K (cal/mol K): 26.103
Atomization energy at 0 K (kcal/mol): -1321.671378471
Atomization energy at 298.15 K (kcal/mol): -1328.71893205
Atomization enthalpy at 298.15 K (kcal/mol): -1335.829236529
Atomization free energy at 298.15 K (kcal/mol): -1231.588068958