Molecule SMILES: CC(O)CC1(CO)CO1
Rotational constants A, B, C (GHz): 2.83971, 1.00948, 0.83693
Dipole moment mu (Debye): 3.1379
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1436.9417
Zero-point vibrational energy (Hartree): 0.180186
Internal energy at 0 K (Hartree): -461.338731
Internal energy at 298.15 K (Hartree): -461.328554
Enthalpy at 298.15 K (Hartree): -461.327609
Free energy at 298.15 K (Hartree): -461.374162
Heat capacity at 298.15 K (cal/mol K): 37.707
Atomization energy at 0 K (kcal/mol): -1920.8590147741
Atomization energy at 298.15 K (kcal/mol): -1933.1362283591
Atomization enthalpy at 298.15 K (kcal/mol): -1944.990500878
Atomization free energy at 298.15 K (kcal/mol): -1779.95437886