Molecule SMILES: CC(O)C(C)CCC=O
Rotational constants A, B, C (GHz): 3.37325, 0.66804, 0.58374
Dipole moment mu (Debye): 3.6077
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1910.9394
Zero-point vibrational energy (Hartree): 0.202052
Internal energy at 0 K (Hartree): -425.442505
Internal energy at 298.15 K (Hartree): -425.431148
Enthalpy at 298.15 K (Hartree): -425.430204
Free energy at 298.15 K (Hartree): -425.480084
Heat capacity at 298.15 K (cal/mol K): 40.27
Atomization energy at 0 K (kcal/mol): -2122.3113665891
Atomization energy at 298.15 K (kcal/mol): -2135.625852551
Atomization enthalpy at 298.15 K (kcal/mol): -2148.666744589
Atomization free energy at 298.15 K (kcal/mol): -1969.639681907