Molecule SMILES: CC(=O)CCC(=O)OC
Rotational constants A, B, C (GHz): 5.06756, 0.6392, 0.59102
Dipole moment mu (Debye): 1.8141
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1880.4571
Zero-point vibrational energy (Hartree): 0.15526
Internal energy at 0 K (Hartree): -460.224408
Internal energy at 298.15 K (Hartree): -460.213578
Enthalpy at 298.15 K (Hartree): -460.212634
Free energy at 298.15 K (Hartree): -460.262771
Heat capacity at 298.15 K (cal/mol K): 35.977
Atomization energy at 0 K (kcal/mol): -1849.4629232811
Atomization energy at 298.15 K (kcal/mol): -1859.553268001
Atomization enthalpy at 298.15 K (kcal/mol): -1870.222176019
Atomization free energy at 298.15 K (kcal/mol): -1723.769105527