Molecule SMILES: CCC(O)CCC(C)=O
Rotational constants A, B, C (GHz): 4.39458, 0.6, 0.56513
Dipole moment mu (Debye): 1.2548
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 2047.8773
Zero-point vibrational energy (Hartree): 0.201817
Internal energy at 0 K (Hartree): -425.459088
Internal energy at 298.15 K (Hartree): -425.447532
Enthalpy at 298.15 K (Hartree): -425.446587
Free energy at 298.15 K (Hartree): -425.497345
Heat capacity at 298.15 K (cal/mol K): 40.49
Atomization energy at 0 K (kcal/mol): -2132.7173483361
Atomization energy at 298.15 K (kcal/mol): -2145.9069600071
Atomization enthalpy at 298.15 K (kcal/mol): -2158.947224536
Atomization free energy at 298.15 K (kcal/mol): -1980.471114756