Molecule SMILES: CC(=O)OC(C)(C)C
Rotational constants A, B, C (GHz): 3.27751, 1.43538, 1.29622
Dipole moment mu (Debye): 1.8529
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1077.2402
Zero-point vibrational energy (Hartree): 0.173001
Internal energy at 0 K (Hartree): -386.197685
Internal energy at 298.15 K (Hartree): -386.187637
Enthalpy at 298.15 K (Hartree): -386.186693
Free energy at 298.15 K (Hartree): -386.232446
Heat capacity at 298.15 K (cal/mol K): 36.077
Atomization energy at 0 K (kcal/mol): -1872.875284071
Atomization energy at 298.15 K (kcal/mol): -1884.344893573
Atomization enthalpy at 298.15 K (kcal/mol): -1895.607425105
Atomization free energy at 298.15 K (kcal/mol): -1740.933359204