Molecule SMILES: CCC(CO)C(C)OC
Rotational constants A, B, C (GHz): 2.0626, 1.09145, 0.78641
Dipole moment mu (Debye): 3.0775
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1577.1437
Zero-point vibrational energy (Hartree): 0.226436
Internal energy at 0 K (Hartree): -426.621379
Internal energy at 298.15 K (Hartree): -426.609718
Enthalpy at 298.15 K (Hartree): -426.608774
Free energy at 298.15 K (Hartree): -426.658758
Heat capacity at 298.15 K (cal/mol K): 41.853
Atomization energy at 0 K (kcal/mol): -2234.2137915411
Atomization energy at 298.15 K (kcal/mol): -2249.114620255
Atomization enthalpy at 298.15 K (kcal/mol): -2263.341504303
Atomization free energy at 298.15 K (kcal/mol): -2068.045643287