Molecule SMILES: CC1=CC(O)(CO)CC1
Rotational constants A, B, C (GHz): 2.88479, 1.09987, 0.96363
Dipole moment mu (Debye): 2.0447
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1333.021
Zero-point vibrational energy (Hartree): 0.181396
Internal energy at 0 K (Hartree): -424.243204
Internal energy at 298.15 K (Hartree): -424.233448
Enthalpy at 298.15 K (Hartree): -424.232504
Free energy at 298.15 K (Hartree): -424.277628
Heat capacity at 298.15 K (cal/mol K): 36.761
Atomization energy at 0 K (kcal/mol): -1997.5908152941
Atomization energy at 298.15 K (kcal/mol): -2010.132837677
Atomization enthalpy at 298.15 K (kcal/mol): -2021.9877377051
Atomization free energy at 298.15 K (kcal/mol): -1856.310301489