Molecule SMILES: CCC(=O)C(O)COC
Rotational constants A, B, C (GHz): 1.91543, 1.13612, 0.76828
Dipole moment mu (Debye): 2.7908
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1538.1945
Zero-point vibrational energy (Hartree): 0.179011
Internal energy at 0 K (Hartree): -461.373633
Internal energy at 298.15 K (Hartree): -461.362675
Enthalpy at 298.15 K (Hartree): -461.36173
Free energy at 298.15 K (Hartree): -461.410778
Heat capacity at 298.15 K (cal/mol K): 38.022
Atomization energy at 0 K (kcal/mol): -1942.7603338921
Atomization energy at 298.15 K (kcal/mol): -1954.547462948
Atomization enthalpy at 298.15 K (kcal/mol): -1966.401735467
Atomization free energy at 298.15 K (kcal/mol): -1802.931248404