Molecule SMILES: CCC(=O)OCCCO
Rotational constants A, B, C (GHz): 6.85959, 0.50575, 0.47798
Dipole moment mu (Debye): 1.1287
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 2287.4157
Zero-point vibrational energy (Hartree): 0.179627
Internal energy at 0 K (Hartree): -461.399893
Internal energy at 298.15 K (Hartree): -461.388646
Enthalpy at 298.15 K (Hartree): -461.387702
Free energy at 298.15 K (Hartree): -461.438707
Heat capacity at 298.15 K (cal/mol K): 37.766
Atomization energy at 0 K (kcal/mol): -1959.2387202321
Atomization energy at 298.15 K (kcal/mol): -1970.844499187
Atomization enthalpy at 298.15 K (kcal/mol): -1982.699399215
Atomization free energy at 298.15 K (kcal/mol): -1820.4569472651