Molecule SMILES: COC12C3CC1CCC23
Rotational constants A, B, C (GHz): 2.62472, 1.5625, 1.39562
Dipole moment mu (Debye): 1.0777
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1062.425
Zero-point vibrational energy (Hartree): 0.184233
Internal energy at 0 K (Hartree): -387.060879
Internal energy at 298.15 K (Hartree): -387.052901
Enthalpy at 298.15 K (Hartree): -387.051957
Free energy at 298.15 K (Hartree): -387.093297
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -2019.856089632
Atomization energy at 298.15 K (kcal/mol): -2033.5144505261
Atomization enthalpy at 298.15 K (kcal/mol): -2045.369350554
Atomization free energy at 298.15 K (kcal/mol): -1877.5728164451