Molecule SMILES: CC(O)(CCO)CC=O
Rotational constants A, B, C (GHz): 3.86123, 0.70538, 0.69222
Dipole moment mu (Debye): 3.1892
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1678.1696
Zero-point vibrational energy (Hartree): 0.178044
Internal energy at 0 K (Hartree): -461.365563
Internal energy at 298.15 K (Hartree): -461.354418
Enthalpy at 298.15 K (Hartree): -461.353474
Free energy at 298.15 K (Hartree): -461.402373
Heat capacity at 298.15 K (cal/mol K): 39.53
Atomization energy at 0 K (kcal/mol): -1937.6963362621
Atomization energy at 298.15 K (kcal/mol): -1949.366121135
Atomization enthalpy at 298.15 K (kcal/mol): -1961.221021163
Atomization free energy at 298.15 K (kcal/mol): -1797.6570352591