Molecule SMILES: c1c(c2c([nH]1)nc[nH]2)O
Rotational constants A, B, C (GHz): 3.39862, 1.66445, 1.11727
Dipole moment mu (Debye): 1.9959
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 991.08
Zero-point vibrational energy (Hartree): 0.103959
Internal energy at 0 K (Hartree): -432.903734
Internal energy at 298.15 K (Hartree): -432.896354
Enthalpy at 298.15 K (Hartree): -432.89541
Free energy at 298.15 K (Hartree): -432.935241
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1476.118913623
Atomization energy at 298.15 K (kcal/mol): -1483.930773164
Atomization enthalpy at 298.15 K (kcal/mol): -1491.6347011571
Atomization free energy at 298.15 K (kcal/mol): -1379.1380251821