Molecule SMILES: CC(C)C(O)CC(C)=O
Rotational constants A, B, C (GHz): 3.00145, 0.82198, 0.80144
Dipole moment mu (Debye): 3.4984
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1603.94
Zero-point vibrational energy (Hartree): 0.201889
Internal energy at 0 K (Hartree): -425.455496
Internal energy at 298.15 K (Hartree): -425.444088
Enthalpy at 298.15 K (Hartree): -425.443143
Free energy at 298.15 K (Hartree): -425.492802
Heat capacity at 298.15 K (cal/mol K): 40.945
Atomization energy at 0 K (kcal/mol): -2130.4633360081
Atomization energy at 298.15 K (kcal/mol): -2143.7458190111
Atomization enthalpy at 298.15 K (kcal/mol): -2156.7860835401
Atomization free energy at 298.15 K (kcal/mol): -1977.620341369