Molecule SMILES: CCC(=O)C(C)C(C)O
Rotational constants A, B, C (GHz): 3.05371, 0.90022, 0.83076
Dipole moment mu (Debye): 3.3648
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1547.871
Zero-point vibrational energy (Hartree): 0.202656
Internal energy at 0 K (Hartree): -425.461797
Internal energy at 298.15 K (Hartree): -425.450631
Enthalpy at 298.15 K (Hartree): -425.449687
Free energy at 298.15 K (Hartree): -425.498479
Heat capacity at 298.15 K (cal/mol K): 40.225
Atomization energy at 0 K (kcal/mol): -2134.4172702171
Atomization energy at 298.15 K (kcal/mol): -2147.851610398
Atomization enthalpy at 298.15 K (kcal/mol): -2160.892502436
Atomization free energy at 298.15 K (kcal/mol): -1981.182709962