Molecule SMILES: CCC(O)C(CC)OC
Rotational constants A, B, C (GHz): 2.41954, 0.95612, 0.80559
Dipole moment mu (Debye): 2.2586
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1604.8024
Zero-point vibrational energy (Hartree): 0.226025
Internal energy at 0 K (Hartree): -426.626592
Internal energy at 298.15 K (Hartree): -426.614791
Enthalpy at 298.15 K (Hartree): -426.613847
Free energy at 298.15 K (Hartree): -426.663942
Heat capacity at 298.15 K (cal/mol K): 42.129
Atomization energy at 0 K (kcal/mol): -2237.4849959581
Atomization energy at 298.15 K (kcal/mol): -2252.2979734121
Atomization enthalpy at 298.15 K (kcal/mol): -2266.52485746
Atomization free energy at 298.15 K (kcal/mol): -2071.298649943