Molecule SMILES: OC12CC1CCC21CC1
Rotational constants A, B, C (GHz): 2.33198, 1.81932, 1.30053
Dipole moment mu (Debye): 1.437
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1059.7428
Zero-point vibrational energy (Hartree): 0.183813
Internal energy at 0 K (Hartree): -387.076907
Internal energy at 298.15 K (Hartree): -387.068862
Enthalpy at 298.15 K (Hartree): -387.067918
Free energy at 298.15 K (Hartree): -387.108859
Heat capacity at 298.15 K (cal/mol K): 33.317
Atomization energy at 0 K (kcal/mol): -2029.9138038841
Atomization energy at 298.15 K (kcal/mol): -2043.5301216751
Atomization enthalpy at 298.15 K (kcal/mol): -2055.385021703
Atomization free energy at 298.15 K (kcal/mol): -1887.338111503