Molecule SMILES: C1CC11OC2CC1CO2
Rotational constants A, B, C (GHz): 3.25584, 1.57274, 1.49797
Dipole moment mu (Debye): 2.3034
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 968.2747
Zero-point vibrational energy (Hartree): 0.161604
Internal energy at 0 K (Hartree): -423.018664
Internal energy at 298.15 K (Hartree): -423.011773
Enthalpy at 298.15 K (Hartree): -423.010829
Free energy at 298.15 K (Hartree): -423.049732
Heat capacity at 298.15 K (cal/mol K): 28.733
Atomization energy at 0 K (kcal/mol): -1857.0325643481
Atomization energy at 298.15 K (kcal/mol): -1869.595294528
Atomization enthalpy at 298.15 K (kcal/mol): -1880.264202546
Atomization free energy at 298.15 K (kcal/mol): -1727.017092111