Molecule SMILES: c1cc(=O)oc(c1O)O
Rotational constants A, B, C (GHz): 3.12884, 1.44362, 0.98784
Dipole moment mu (Debye): 3.2855
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 1081.2487
Zero-point vibrational energy (Hartree): 0.088367
Internal energy at 0 K (Hartree): -493.759471
Internal energy at 298.15 K (Hartree): -493.751711
Enthalpy at 298.15 K (Hartree): -493.750767
Free energy at 298.15 K (Hartree): -493.791561
Heat capacity at 298.15 K (cal/mol K): 29.231
Atomization energy at 0 K (kcal/mol): -1422.0627783271
Atomization energy at 298.15 K (kcal/mol): -1428.747631704
Atomization enthalpy at 298.15 K (kcal/mol): -1435.858563692
Atomization free energy at 298.15 K (kcal/mol): -1332.2894582601