Molecule SMILES: CC(O)C1(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.02516, 1.33961, 1.2555
Dipole moment mu (Debye): 2.9304
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1186.0051
Zero-point vibrational energy (Hartree): 0.17969
Internal energy at 0 K (Hartree): -461.337386
Internal energy at 298.15 K (Hartree): -461.326943
Enthalpy at 298.15 K (Hartree): -461.325999
Free energy at 298.15 K (Hartree): -461.372111
Heat capacity at 298.15 K (cal/mol K): 39.391
Atomization energy at 0 K (kcal/mol): -1920.0150151691
Atomization energy at 298.15 K (kcal/mol): -1932.1253113601
Atomization enthalpy at 298.15 K (kcal/mol): -1943.980211388
Atomization free energy at 298.15 K (kcal/mol): -1778.6673579011