Molecule SMILES: COC(C)(CO)C(C)=O
Rotational constants A, B, C (GHz): 2.08708, 1.32726, 1.18516
Dipole moment mu (Debye): 2.7371
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1208.5742
Zero-point vibrational energy (Hartree): 0.177928
Internal energy at 0 K (Hartree): -461.367343
Internal energy at 298.15 K (Hartree): -461.356161
Enthalpy at 298.15 K (Hartree): -461.355217
Free energy at 298.15 K (Hartree): -461.403503
Heat capacity at 298.15 K (cal/mol K): 39.786
Atomization energy at 0 K (kcal/mol): -1938.8133022821
Atomization energy at 298.15 K (kcal/mol): -1950.459869322
Atomization enthalpy at 298.15 K (kcal/mol): -1962.31476935
Atomization free energy at 298.15 K (kcal/mol): -1798.3661204291