Molecule SMILES: CCC(O)C(C)COC
Rotational constants A, B, C (GHz): 3.50469, 0.71847, 0.6255
Dipole moment mu (Debye): 0.4389
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1887.7801
Zero-point vibrational energy (Hartree): 0.225793
Internal energy at 0 K (Hartree): -426.622708
Internal energy at 298.15 K (Hartree): -426.610826
Enthalpy at 298.15 K (Hartree): -426.609882
Free energy at 298.15 K (Hartree): -426.660228
Heat capacity at 298.15 K (cal/mol K): 42.29
Atomization energy at 0 K (kcal/mol): -2235.0477510021
Atomization energy at 298.15 K (kcal/mol): -2249.809900227
Atomization enthalpy at 298.15 K (kcal/mol): -2264.0367842751
Atomization free energy at 298.15 K (kcal/mol): -2068.968081517