Molecule SMILES: CCC(O)C(=O)COC
Rotational constants A, B, C (GHz): 2.37554, 1.04248, 0.82763
Dipole moment mu (Debye): 2.0751
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1477.5839
Zero-point vibrational energy (Hartree): 0.179232
Internal energy at 0 K (Hartree): -461.365249
Internal energy at 298.15 K (Hartree): -461.354321
Enthalpy at 298.15 K (Hartree): -461.353377
Free energy at 298.15 K (Hartree): -461.402338
Heat capacity at 298.15 K (cal/mol K): 38.054
Atomization energy at 0 K (kcal/mol): -1937.4992984361
Atomization energy at 298.15 K (kcal/mol): -1949.3052527621
Atomization enthalpy at 298.15 K (kcal/mol): -1961.1601527901
Atomization free energy at 298.15 K (kcal/mol): -1797.6350724441