Molecule SMILES: CC1CCCC1CCO
Rotational constants A, B, C (GHz): 3.04213, 0.85822, 0.7462
Dipole moment mu (Debye): 1.3599
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1630.1056
Zero-point vibrational energy (Hartree): 0.229845
Internal energy at 0 K (Hartree): -389.506751
Internal energy at 298.15 K (Hartree): -389.496457
Enthalpy at 298.15 K (Hartree): -389.495513
Free energy at 298.15 K (Hartree): -389.542399
Heat capacity at 298.15 K (cal/mol K): 38.263
Atomization energy at 0 K (kcal/mol): -2298.9595426521
Atomization energy at 298.15 K (kcal/mol): -2314.7188036781
Atomization enthalpy at 298.15 K (kcal/mol): -2328.945687726
Atomization free energy at 298.15 K (kcal/mol): -2131.9611999911