Molecule SMILES: c1c(c(=O)c(co1)O)O
Rotational constants A, B, C (GHz): 2.41664, 1.82146, 1.03863
Dipole moment mu (Debye): 5.2747
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1036.9935
Zero-point vibrational energy (Hartree): 0.08905
Internal energy at 0 K (Hartree): -493.723542
Internal energy at 298.15 K (Hartree): -493.71595
Enthalpy at 298.15 K (Hartree): -493.715006
Free energy at 298.15 K (Hartree): -493.755461
Heat capacity at 298.15 K (cal/mol K): 28.86
Atomization energy at 0 K (kcal/mol): -1399.5170074661
Atomization energy at 298.15 K (kcal/mol): -1406.307282355
Atomization enthalpy at 298.15 K (kcal/mol): -1413.418214343
Atomization free energy at 298.15 K (kcal/mol): -1309.6363833601