Molecule SMILES: CC1=CC(CO)C(O)C1
Rotational constants A, B, C (GHz): 2.3846, 1.19629, 0.89371
Dipole moment mu (Debye): 0.8852
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1364.9467
Zero-point vibrational energy (Hartree): 0.1818
Internal energy at 0 K (Hartree): -424.236618
Internal energy at 298.15 K (Hartree): -424.226951
Enthalpy at 298.15 K (Hartree): -424.226007
Free energy at 298.15 K (Hartree): -424.270998
Heat capacity at 298.15 K (cal/mol K): 36.289
Atomization energy at 0 K (kcal/mol): -1993.4580410201
Atomization energy at 298.15 K (kcal/mol): -2006.0559117041
Atomization enthalpy at 298.15 K (kcal/mol): -2017.910811732
Atomization free energy at 298.15 K (kcal/mol): -1852.1499168191