Molecule SMILES: CC(O)(CO)CC1CO1
Rotational constants A, B, C (GHz): 3.86738, 0.84674, 0.8255
Dipole moment mu (Debye): 3.1574
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1473.4952
Zero-point vibrational energy (Hartree): 0.179612
Internal energy at 0 K (Hartree): -461.33604
Internal energy at 298.15 K (Hartree): -461.325689
Enthalpy at 298.15 K (Hartree): -461.324744
Free energy at 298.15 K (Hartree): -461.3714
Heat capacity at 298.15 K (cal/mol K): 38.075
Atomization energy at 0 K (kcal/mol): -1919.1703880551
Atomization energy at 298.15 K (kcal/mol): -1931.338415074
Atomization enthalpy at 298.15 K (kcal/mol): -1943.192687593
Atomization free energy at 298.15 K (kcal/mol): -1778.221199002