Molecule SMILES: CC(O)CCCC(C)=O
Rotational constants A, B, C (GHz): 4.42657, 0.55009, 0.51737
Dipole moment mu (Debye): 3.9088
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 2190.8074
Zero-point vibrational energy (Hartree): 0.201559
Internal energy at 0 K (Hartree): -425.457727
Internal energy at 298.15 K (Hartree): -425.446086
Enthalpy at 298.15 K (Hartree): -425.445141
Free energy at 298.15 K (Hartree): -425.496545
Heat capacity at 298.15 K (cal/mol K): 40.589
Atomization energy at 0 K (kcal/mol): -2131.863308587
Atomization energy at 298.15 K (kcal/mol): -2144.9995819931
Atomization enthalpy at 298.15 K (kcal/mol): -2158.039846522
Atomization free energy at 298.15 K (kcal/mol): -1979.9691075561