Molecule SMILES: Cc1c(c([nH]n1)O)O
Rotational constants A, B, C (GHz): 3.40496, 2.00546, 1.27584
Dipole moment mu (Debye): 2.1757
Isotropic polarizability alpha (Bohr^3): 59.85
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 896.375
Zero-point vibrational energy (Hartree): 0.107026
Internal energy at 0 K (Hartree): -415.873046
Internal energy at 298.15 K (Hartree): -415.864994
Enthalpy at 298.15 K (Hartree): -415.86405
Free energy at 298.15 K (Hartree): -415.905176
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1372.63828696
Atomization energy at 298.15 K (kcal/mol): -1380.027832944
Atomization enthalpy at 298.15 K (kcal/mol): -1387.732388446
Atomization free energy at 298.15 K (kcal/mol): -1278.542057392