Molecule SMILES: CC(O)CC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.03681, 0.90033, 0.7762
Dipole moment mu (Debye): 1.7622
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1498.0601
Zero-point vibrational energy (Hartree): 0.15591
Internal energy at 0 K (Hartree): -460.153076
Internal energy at 298.15 K (Hartree): -460.143117
Enthalpy at 298.15 K (Hartree): -460.142172
Free energy at 298.15 K (Hartree): -460.189059
Heat capacity at 298.15 K (cal/mol K): 35.455
Atomization energy at 0 K (kcal/mol): -1804.7014512931
Atomization energy at 298.15 K (kcal/mol): -1815.3383563521
Atomization enthalpy at 298.15 K (kcal/mol): -1826.0066368611
Atomization free energy at 298.15 K (kcal/mol): -1677.514162119