Molecule SMILES: CC1CC(C)(C)C11CC1
Rotational constants A, B, C (GHz): 2.05011, 1.51254, 1.21187
Dipole moment mu (Debye): 0.1475
Isotropic polarizability alpha (Bohr^3): 92.47
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 1237.1326
Zero-point vibrational energy (Hartree): 0.227335
Internal energy at 0 K (Hartree): -352.347236
Internal energy at 298.15 K (Hartree): -352.33715
Enthalpy at 298.15 K (Hartree): -352.336205
Free energy at 298.15 K (Hartree): -352.381428
Heat capacity at 298.15 K (cal/mol K): 39.687
Atomization energy at 0 K (kcal/mol): -2335.5382972801
Atomization energy at 298.15 K (kcal/mol): -2351.4287076871
Atomization enthalpy at 298.15 K (kcal/mol): -2365.654964226
Atomization free energy at 298.15 K (kcal/mol): -2167.8823251871