Molecule SMILES: CC(=O)CCOC(=O)C
Rotational constants A, B, C (GHz): 4.96495, 0.62648, 0.56401
Dipole moment mu (Debye): 4.3526
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1936.1344
Zero-point vibrational energy (Hartree): 0.154694
Internal energy at 0 K (Hartree): -460.22687
Internal energy at 298.15 K (Hartree): -460.215836
Enthalpy at 298.15 K (Hartree): -460.214892
Free energy at 298.15 K (Hartree): -460.266194
Heat capacity at 298.15 K (cal/mol K): 36.232
Atomization energy at 0 K (kcal/mol): -1851.0078504391
Atomization energy at 298.15 K (kcal/mol): -1860.9701833231
Atomization enthalpy at 298.15 K (kcal/mol): -1871.6390913411
Atomization free energy at 298.15 K (kcal/mol): -1725.917068834