Molecule SMILES: c1c(c(c([nH]1)O)O)O
Rotational constants A, B, C (GHz): 3.37808, 2.02317, 1.27068
Dipole moment mu (Debye): 1.8107
Isotropic polarizability alpha (Bohr^3): 55.83
HOMO energy (Hartree): -0.1741
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 868.4932
Zero-point vibrational energy (Hartree): 0.094885
Internal energy at 0 K (Hartree): -435.748028
Internal energy at 298.15 K (Hartree): -435.740073
Enthalpy at 298.15 K (Hartree): -435.739129
Free energy at 298.15 K (Hartree): -435.77971
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1306.459305293
Atomization energy at 298.15 K (kcal/mol): -1313.021166906
Atomization enthalpy at 298.15 K (kcal/mol): -1320.132726403
Atomization free energy at 298.15 K (kcal/mol): -1218.8195158261