Molecule SMILES: CC1CC(C)C11CCC1
Rotational constants A, B, C (GHz): 1.90481, 1.65235, 1.11045
Dipole moment mu (Debye): 0.1021
Isotropic polarizability alpha (Bohr^3): 92.49
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1262.6975
Zero-point vibrational energy (Hartree): 0.228918
Internal energy at 0 K (Hartree): -352.346666
Internal energy at 298.15 K (Hartree): -352.337056
Enthalpy at 298.15 K (Hartree): -352.336112
Free energy at 298.15 K (Hartree): -352.380675
Heat capacity at 298.15 K (cal/mol K): 37.629
Atomization energy at 0 K (kcal/mol): -2335.1806171501
Atomization energy at 298.15 K (kcal/mol): -2351.3697218411
Atomization enthalpy at 298.15 K (kcal/mol): -2365.596605889
Atomization free energy at 298.15 K (kcal/mol): -2167.4098109101