Molecule SMILES: c1cc(oc(=O)c1O)O
Rotational constants A, B, C (GHz): 3.29656, 1.42487, 0.99486
Dipole moment mu (Debye): 2.2589
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1076.1776
Zero-point vibrational energy (Hartree): 0.089413
Internal energy at 0 K (Hartree): -493.769629
Internal energy at 298.15 K (Hartree): -493.762296
Enthalpy at 298.15 K (Hartree): -493.761352
Free energy at 298.15 K (Hartree): -493.80128
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1428.4370147491
Atomization energy at 298.15 K (kcal/mol): -1435.389814469
Atomization enthalpy at 298.15 K (kcal/mol): -1442.500746457
Atomization free energy at 298.15 K (kcal/mol): -1338.3882182311