Molecule SMILES: CC1CCC11CCO1
Rotational constants A, B, C (GHz): 3.16743, 1.83665, 1.47557
Dipole moment mu (Debye): 1.4912
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 952.4255
Zero-point vibrational energy (Hartree): 0.177166
Internal energy at 0 K (Hartree): -348.984747
Internal energy at 298.15 K (Hartree): -348.976729
Enthalpy at 298.15 K (Hartree): -348.975785
Free energy at 298.15 K (Hartree): -349.01726
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1875.9306253921
Atomization energy at 298.15 K (kcal/mol): -1888.674705673
Atomization enthalpy at 298.15 K (kcal/mol): -1899.937237205
Atomization free energy at 298.15 K (kcal/mol): -1742.8340839651