Molecule SMILES: CCC(O)CC(=O)CC
Rotational constants A, B, C (GHz): 3.72604, 0.71926, 0.67056
Dipole moment mu (Debye): 3.4278
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1809.7262
Zero-point vibrational energy (Hartree): 0.202184
Internal energy at 0 K (Hartree): -425.457697
Internal energy at 298.15 K (Hartree): -425.446234
Enthalpy at 298.15 K (Hartree): -425.44529
Free energy at 298.15 K (Hartree): -425.495517
Heat capacity at 298.15 K (cal/mol K): 40.392
Atomization energy at 0 K (kcal/mol): -2131.8444833171
Atomization energy at 298.15 K (kcal/mol): -2145.092453325
Atomization enthalpy at 298.15 K (kcal/mol): -2158.133345363
Atomization free energy at 298.15 K (kcal/mol): -1979.324028304