Molecule SMILES: c1c(c2c([nH]1)[nH]cn2)O
Rotational constants A, B, C (GHz): 3.3313, 1.68848, 1.12108
Dipole moment mu (Debye): 4.5773
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 988.0335
Zero-point vibrational energy (Hartree): 0.103961
Internal energy at 0 K (Hartree): -432.896772
Internal energy at 298.15 K (Hartree): -432.889494
Enthalpy at 298.15 K (Hartree): -432.88855
Free energy at 298.15 K (Hartree): -432.928097
Heat capacity at 298.15 K (cal/mol K): 28.169
Atomization energy at 0 K (kcal/mol): -1471.750195965
Atomization energy at 298.15 K (kcal/mol): -1479.626061424
Atomization enthalpy at 298.15 K (kcal/mol): -1487.329989417
Atomization free energy at 298.15 K (kcal/mol): -1374.655100886