Molecule SMILES: CC1CCC(C)C11CC1
Rotational constants A, B, C (GHz): 1.84526, 1.69556, 1.273
Dipole moment mu (Debye): 0.1843
Isotropic polarizability alpha (Bohr^3): 91.47
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1201.174
Zero-point vibrational energy (Hartree): 0.229929
Internal energy at 0 K (Hartree): -352.366851
Internal energy at 298.15 K (Hartree): -352.357423
Enthalpy at 298.15 K (Hartree): -352.356479
Free energy at 298.15 K (Hartree): -352.401189
Heat capacity at 298.15 K (cal/mol K): 37.455
Atomization energy at 0 K (kcal/mol): -2347.846886315
Atomization energy at 298.15 K (kcal/mol): -2364.1501976441
Atomization enthalpy at 298.15 K (kcal/mol): -2378.377081692
Atomization free energy at 298.15 K (kcal/mol): -2180.282530536