Molecule SMILES: CC(C)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.93417, 1.45272, 1.2826
Dipole moment mu (Debye): 2.782
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1078.2715
Zero-point vibrational energy (Hartree): 0.173794
Internal energy at 0 K (Hartree): -386.172513
Internal energy at 298.15 K (Hartree): -386.162665
Enthalpy at 298.15 K (Hartree): -386.161721
Free energy at 298.15 K (Hartree): -386.206943
Heat capacity at 298.15 K (cal/mol K): 35.538
Atomization energy at 0 K (kcal/mol): -1857.079627523
Atomization energy at 298.15 K (kcal/mol): -1868.6747388251
Atomization enthalpy at 298.15 K (kcal/mol): -1879.937270357
Atomization free energy at 298.15 K (kcal/mol): -1724.9299971771