Molecule SMILES: COC1CC1C1CC1
Rotational constants A, B, C (GHz): 3.28421, 1.44482, 1.11873
Dipole moment mu (Debye): 1.038
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1123.1869
Zero-point vibrational energy (Hartree): 0.176302
Internal energy at 0 K (Hartree): -348.961589
Internal energy at 298.15 K (Hartree): -348.953004
Enthalpy at 298.15 K (Hartree): -348.952059
Free energy at 298.15 K (Hartree): -348.995028
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -1861.39877197
Atomization energy at 298.15 K (kcal/mol): -1873.787054648
Atomization enthalpy at 298.15 K (kcal/mol): -1885.048958671
Atomization free energy at 298.15 K (kcal/mol): -1728.883303877