Molecule SMILES: CCCC(=O)C(=O)OC
Rotational constants A, B, C (GHz): 4.51407, 0.73271, 0.64031
Dipole moment mu (Debye): 1.0874
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1769.291
Zero-point vibrational energy (Hartree): 0.155695
Internal energy at 0 K (Hartree): -460.211902
Internal energy at 298.15 K (Hartree): -460.201197
Enthalpy at 298.15 K (Hartree): -460.200252
Free energy at 298.15 K (Hartree): -460.249415
Heat capacity at 298.15 K (cal/mol K): 35.936
Atomization energy at 0 K (kcal/mol): -1841.6152957271
Atomization energy at 298.15 K (kcal/mol): -1851.784079072
Atomization enthalpy at 298.15 K (kcal/mol): -1862.452359581
Atomization free energy at 298.15 K (kcal/mol): -1715.388095323