Molecule SMILES: CC(C)(CO)C(=O)OC
Rotational constants A, B, C (GHz): 3.04796, 1.0225, 0.92809
Dipole moment mu (Debye): 0.4409
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1367.5309
Zero-point vibrational energy (Hartree): 0.178939
Internal energy at 0 K (Hartree): -461.39748
Internal energy at 298.15 K (Hartree): -461.386271
Enthalpy at 298.15 K (Hartree): -461.385327
Free energy at 298.15 K (Hartree): -461.433881
Heat capacity at 298.15 K (cal/mol K): 39.412
Atomization energy at 0 K (kcal/mol): -1957.7245410151
Atomization energy at 298.15 K (kcal/mol): -1969.354165312
Atomization enthalpy at 298.15 K (kcal/mol): -1981.20906534
Atomization free energy at 298.15 K (kcal/mol): -1817.428588831