Molecule SMILES: CC(O)COC1CC1C
Rotational constants A, B, C (GHz): 3.29634, 0.77362, 0.68983
Dipole moment mu (Debye): 1.5998
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1726.0749
Zero-point vibrational energy (Hartree): 0.202953
Internal energy at 0 K (Hartree): -425.404809
Internal energy at 298.15 K (Hartree): -425.394027
Enthalpy at 298.15 K (Hartree): -425.393083
Free energy at 298.15 K (Hartree): -425.441431
Heat capacity at 298.15 K (cal/mol K): 39.291
Atomization energy at 0 K (kcal/mol): -2098.6567873251
Atomization energy at 298.15 K (kcal/mol): -2112.3320909621
Atomization enthalpy at 298.15 K (kcal/mol): -2125.372983
Atomization free energy at 298.15 K (kcal/mol): -1945.38457653