Molecule SMILES: CC(C)(CO)COC=O
Rotational constants A, B, C (GHz): 3.89806, 0.75027, 0.74449
Dipole moment mu (Debye): 4.919
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1589.9634
Zero-point vibrational energy (Hartree): 0.178841
Internal energy at 0 K (Hartree): -461.383765
Internal energy at 298.15 K (Hartree): -461.372779
Enthalpy at 298.15 K (Hartree): -461.371834
Free energy at 298.15 K (Hartree): -461.420456
Heat capacity at 298.15 K (cal/mol K): 38.659
Atomization energy at 0 K (kcal/mol): -1949.1182550801
Atomization energy at 298.15 K (kcal/mol): -1960.887813884
Atomization enthalpy at 298.15 K (kcal/mol): -1972.742086403
Atomization free energy at 298.15 K (kcal/mol): -1809.004280506