Molecule SMILES: c1c2c(c([nH]1)O)[nH]cn2
Rotational constants A, B, C (GHz): 3.50222, 1.62018, 1.11143
Dipole moment mu (Debye): 3.5828
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.1753
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 995.7664
Zero-point vibrational energy (Hartree): 0.103899
Internal energy at 0 K (Hartree): -432.896974
Internal energy at 298.15 K (Hartree): -432.889779
Enthalpy at 298.15 K (Hartree): -432.888835
Free energy at 298.15 K (Hartree): -432.928218
Heat capacity at 298.15 K (cal/mol K): 27.95
Atomization energy at 0 K (kcal/mol): -1471.876952783
Atomization energy at 298.15 K (kcal/mol): -1479.804901489
Atomization enthalpy at 298.15 K (kcal/mol): -1487.508829482
Atomization free energy at 298.15 K (kcal/mol): -1374.7310294751