Molecule SMILES: CC(C)C(O)CCC=O
Rotational constants A, B, C (GHz): 3.75276, 0.6292, 0.60555
Dipole moment mu (Debye): 3.2399
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1921.7429
Zero-point vibrational energy (Hartree): 0.202033
Internal energy at 0 K (Hartree): -425.443842
Internal energy at 298.15 K (Hartree): -425.432494
Enthalpy at 298.15 K (Hartree): -425.43155
Free energy at 298.15 K (Hartree): -425.481316
Heat capacity at 298.15 K (cal/mol K): 40.213
Atomization energy at 0 K (kcal/mol): -2123.1503461221
Atomization energy at 298.15 K (kcal/mol): -2136.4704796651
Atomization enthalpy at 298.15 K (kcal/mol): -2149.5113717031
Atomization free energy at 298.15 K (kcal/mol): -1970.412772995