Molecule SMILES: CC(CO)CC1CCO1
Rotational constants A, B, C (GHz): 4.40415, 0.71924, 0.64903
Dipole moment mu (Debye): 2.0882
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1758.4504
Zero-point vibrational energy (Hartree): 0.204569
Internal energy at 0 K (Hartree): -425.406259
Internal energy at 298.15 K (Hartree): -425.395849
Enthalpy at 298.15 K (Hartree): -425.394904
Free energy at 298.15 K (Hartree): -425.442755
Heat capacity at 298.15 K (cal/mol K): 37.389
Atomization energy at 0 K (kcal/mol): -2099.566675375
Atomization energy at 298.15 K (kcal/mol): -2113.47541236
Atomization enthalpy at 298.15 K (kcal/mol): -2126.515676889
Atomization free energy at 298.15 K (kcal/mol): -1946.215398446