Molecule SMILES: CCC1CC(C)C2CC12
Rotational constants A, B, C (GHz): 2.75012, 1.13538, 0.91432
Dipole moment mu (Debye): 0.2407
Isotropic polarizability alpha (Bohr^3): 92.1
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1422.9862
Zero-point vibrational energy (Hartree): 0.230295
Internal energy at 0 K (Hartree): -352.37169
Internal energy at 298.15 K (Hartree): -352.362302
Enthalpy at 298.15 K (Hartree): -352.361358
Free energy at 298.15 K (Hartree): -352.405555
Heat capacity at 298.15 K (cal/mol K): 37.005
Atomization energy at 0 K (kcal/mol): -2350.883402366
Atomization energy at 298.15 K (kcal/mol): -2367.2118140551
Atomization enthalpy at 298.15 K (kcal/mol): -2381.438698103
Atomization free energy at 298.15 K (kcal/mol): -2183.02223483