Molecule SMILES: CC(=O)OCC(C)(C)O
Rotational constants A, B, C (GHz): 3.14692, 0.84959, 0.78998
Dipole moment mu (Debye): 3.2623
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1553.7339
Zero-point vibrational energy (Hartree): 0.177617
Internal energy at 0 K (Hartree): -461.410219
Internal energy at 298.15 K (Hartree): -461.398843
Enthalpy at 298.15 K (Hartree): -461.397899
Free energy at 298.15 K (Hartree): -461.448062
Heat capacity at 298.15 K (cal/mol K): 39.797
Atomization energy at 0 K (kcal/mol): -1965.7183781661
Atomization energy at 298.15 K (kcal/mol): -1977.24320846
Atomization enthalpy at 298.15 K (kcal/mol): -1989.098108488
Atomization free energy at 298.15 K (kcal/mol): -1826.32729396