Molecule SMILES: CC(C)C(=O)OC(C)C
Rotational constants A, B, C (GHz): 3.01055, 0.87178, 0.84244
Dipole moment mu (Debye): 1.7791
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1578.892
Zero-point vibrational energy (Hartree): 0.202253
Internal energy at 0 K (Hartree): -425.486526
Internal energy at 298.15 K (Hartree): -425.475127
Enthalpy at 298.15 K (Hartree): -425.474183
Free energy at 298.15 K (Hartree): -425.52469
Heat capacity at 298.15 K (cal/mol K): 40.328
Atomization energy at 0 K (kcal/mol): -2149.9349402781
Atomization energy at 298.15 K (kcal/mol): -2163.223070862
Atomization enthalpy at 298.15 K (kcal/mol): -2176.2639629
Atomization free energy at 298.15 K (kcal/mol): -1997.630348361