Molecule SMILES: c1c(=O)cc(oc1O)O
Rotational constants A, B, C (GHz): 2.0583, 1.81996, 0.9659
Dipole moment mu (Debye): 6.6128
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1100.5907
Zero-point vibrational energy (Hartree): 0.0887
Internal energy at 0 K (Hartree): -493.754751
Internal energy at 298.15 K (Hartree): -493.747032
Enthalpy at 298.15 K (Hartree): -493.746088
Free energy at 298.15 K (Hartree): -493.786909
Heat capacity at 298.15 K (cal/mol K): 28.899
Atomization energy at 0 K (kcal/mol): -1419.1009358471
Atomization energy at 298.15 K (kcal/mol): -1425.811517093
Atomization enthalpy at 298.15 K (kcal/mol): -1432.922449081
Atomization free energy at 298.15 K (kcal/mol): -1329.370286392