Molecule SMILES: c1c(c(c[nH]c1=O)O)O
Rotational constants A, B, C (GHz): 3.18628, 1.37234, 0.95921
Dipole moment mu (Debye): 3.6504
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1119.0598
Zero-point vibrational energy (Hartree): 0.101965
Internal energy at 0 K (Hartree): -473.886481
Internal energy at 298.15 K (Hartree): -473.878796
Enthalpy at 298.15 K (Hartree): -473.877852
Free energy at 298.15 K (Hartree): -473.918414
Heat capacity at 298.15 K (cal/mol K): 29.733
Atomization energy at 0 K (kcal/mol): -1489.4917579221
Atomization energy at 298.15 K (kcal/mol): -1497.1122272181
Atomization enthalpy at 298.15 K (kcal/mol): -1504.816155211
Atomization free energy at 298.15 K (kcal/mol): -1392.882354809