Molecule SMILES: CC(O)C(C)CC1CC1
Rotational constants A, B, C (GHz): 2.86235, 0.84864, 0.76848
Dipole moment mu (Debye): 1.4815
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1644.5733
Zero-point vibrational energy (Hartree): 0.226999
Internal energy at 0 K (Hartree): -389.483124
Internal energy at 298.15 K (Hartree): -389.472105
Enthalpy at 298.15 K (Hartree): -389.471161
Free energy at 298.15 K (Hartree): -389.519633
Heat capacity at 298.15 K (cal/mol K): 40.929
Atomization energy at 0 K (kcal/mol): -2284.133387509
Atomization energy at 298.15 K (kcal/mol): -2299.43770451
Atomization enthalpy at 298.15 K (kcal/mol): -2313.664588558
Atomization free energy at 298.15 K (kcal/mol): -2117.675330097