Molecule SMILES: CCCC(CO)COC
Rotational constants A, B, C (GHz): 2.73154, 0.71995, 0.59773
Dipole moment mu (Debye): 2.9501
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1964.2399
Zero-point vibrational energy (Hartree): 0.226968
Internal energy at 0 K (Hartree): -426.620594
Internal energy at 298.15 K (Hartree): -426.608974
Enthalpy at 298.15 K (Hartree): -426.60803
Free energy at 298.15 K (Hartree): -426.65833
Heat capacity at 298.15 K (cal/mol K): 41.019
Atomization energy at 0 K (kcal/mol): -2233.7211969761
Atomization energy at 298.15 K (kcal/mol): -2248.6477535591
Atomization enthalpy at 298.15 K (kcal/mol): -2262.874637607
Atomization free energy at 298.15 K (kcal/mol): -2067.777069435