Molecule SMILES: CC1=CC(O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.44682, 1.5321, 1.01044
Dipole moment mu (Debye): 1.6376
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1154.2524
Zero-point vibrational energy (Hartree): 0.133804
Internal energy at 0 K (Hartree): -458.986232
Internal energy at 298.15 K (Hartree): -458.977099
Enthalpy at 298.15 K (Hartree): -458.976155
Free energy at 298.15 K (Hartree): -459.019968
Heat capacity at 298.15 K (cal/mol K): 33.466
Atomization energy at 0 K (kcal/mol): -1700.347959611
Atomization energy at 298.15 K (kcal/mol): -1709.726081616
Atomization enthalpy at 298.15 K (kcal/mol): -1719.2089976241
Atomization free energy at 298.15 K (kcal/mol): -1585.121619486