Molecule SMILES: CC(=O)CCCOC=O
Rotational constants A, B, C (GHz): 5.58767, 0.51304, 0.48646
Dipole moment mu (Debye): 5.9204
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 2180.7545
Zero-point vibrational energy (Hartree): 0.155316
Internal energy at 0 K (Hartree): -460.20887
Internal energy at 298.15 K (Hartree): -460.198148
Enthalpy at 298.15 K (Hartree): -460.197204
Free energy at 298.15 K (Hartree): -460.247771
Heat capacity at 298.15 K (cal/mol K): 35.355
Atomization energy at 0 K (kcal/mol): -1839.7126884391
Atomization energy at 298.15 K (kcal/mol): -1849.8708041311
Atomization enthalpy at 298.15 K (kcal/mol): -1860.5397121491
Atomization free energy at 298.15 K (kcal/mol): -1714.356470527