Molecule SMILES: CCC(=O)C(C)COC
Rotational constants A, B, C (GHz): 3.76034, 0.7069, 0.66233
Dipole moment mu (Debye): 1.5807
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1828.0255
Zero-point vibrational energy (Hartree): 0.201987
Internal energy at 0 K (Hartree): -425.444595
Internal energy at 298.15 K (Hartree): -425.432964
Enthalpy at 298.15 K (Hartree): -425.43202
Free energy at 298.15 K (Hartree): -425.482799
Heat capacity at 298.15 K (cal/mol K): 39.916
Atomization energy at 0 K (kcal/mol): -2123.6228603991
Atomization energy at 298.15 K (kcal/mol): -2136.7654088951
Atomization enthalpy at 298.15 K (kcal/mol): -2149.806300933
Atomization free energy at 298.15 K (kcal/mol): -1971.343368842