Molecule SMILES: CC(O)C1CC11CCO1
Rotational constants A, B, C (GHz): 3.17399, 1.06839, 0.92196
Dipole moment mu (Debye): 0.6697
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1350.8613
Zero-point vibrational energy (Hartree): 0.180753
Internal energy at 0 K (Hartree): -424.190306
Internal energy at 298.15 K (Hartree): -424.180693
Enthalpy at 298.15 K (Hartree): -424.179748
Free energy at 298.15 K (Hartree): -424.225053
Heat capacity at 298.15 K (cal/mol K): 35.733
Atomization energy at 0 K (kcal/mol): -1964.3968442121
Atomization energy at 298.15 K (kcal/mol): -1977.0286003821
Atomization enthalpy at 298.15 K (kcal/mol): -1988.882872901
Atomization free energy at 298.15 K (kcal/mol): -1823.3190158141