Molecule SMILES: CCC(O)C(=O)OC
Rotational constants A, B, C (GHz): 3.72209, 1.24472, 1.00073
Dipole moment mu (Debye): 2.6819
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1199.0025
Zero-point vibrational energy (Hartree): 0.151515
Internal energy at 0 K (Hartree): -422.114698
Internal energy at 298.15 K (Hartree): -422.10512
Enthalpy at 298.15 K (Hartree): -422.104176
Free energy at 298.15 K (Hartree): -422.149509
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -1684.466961839
Atomization energy at 298.15 K (kcal/mol): -1694.453767574
Atomization enthalpy at 298.15 K (kcal/mol): -1704.530307096
Atomization free energy at 298.15 K (kcal/mol): -1565.671350522