Molecule SMILES: CCC(O)C(=O)CC
Rotational constants A, B, C (GHz): 3.70708, 1.15068, 0.93259
Dipole moment mu (Debye): 2.8175
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1298.4766
Zero-point vibrational energy (Hartree): 0.174298
Internal energy at 0 K (Hartree): -386.171978
Internal energy at 298.15 K (Hartree): -386.162088
Enthalpy at 298.15 K (Hartree): -386.161144
Free energy at 298.15 K (Hartree): -386.207242
Heat capacity at 298.15 K (cal/mol K): 34.954
Atomization energy at 0 K (kcal/mol): -1856.7439102081
Atomization energy at 298.15 K (kcal/mol): -1868.312666132
Atomization enthalpy at 298.15 K (kcal/mol): -1879.575197664
Atomization free energy at 298.15 K (kcal/mol): -1725.117622368