Molecule SMILES: CC1CC1CC1(C)CC1
Rotational constants A, B, C (GHz): 3.10036, 0.87903, 0.83942
Dipole moment mu (Debye): 0.2205
Isotropic polarizability alpha (Bohr^3): 93.03
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 1571.8263
Zero-point vibrational energy (Hartree): 0.227945
Internal energy at 0 K (Hartree): -352.338251
Internal energy at 298.15 K (Hartree): -352.327982
Enthalpy at 298.15 K (Hartree): -352.327038
Free energy at 298.15 K (Hartree): -352.373993
Heat capacity at 298.15 K (cal/mol K): 39.212
Atomization energy at 0 K (kcal/mol): -2329.9001289151
Atomization energy at 298.15 K (kcal/mol): -2345.6757051751
Atomization enthalpy at 298.15 K (kcal/mol): -2359.902589223
Atomization free energy at 298.15 K (kcal/mol): -2163.216795772