Molecule SMILES: c1(c([nH]c(=O)[nH]1)O)O
Rotational constants A, B, C (GHz): 3.6869, 1.84104, 1.23359
Dipole moment mu (Debye): 4.2061
Isotropic polarizability alpha (Bohr^3): 52.55
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 877.0706
Zero-point vibrational energy (Hartree): 0.083785
Internal energy at 0 K (Hartree): -451.835525
Internal energy at 298.15 K (Hartree): -451.827995
Enthalpy at 298.15 K (Hartree): -451.827051
Free energy at 298.15 K (Hartree): -451.866952
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1212.7602889221
Atomization energy at 298.15 K (kcal/mol): -1218.699661607
Atomization enthalpy at 298.15 K (kcal/mol): -1225.218225099
Atomization free energy at 298.15 K (kcal/mol): -1131.337858627