Molecule SMILES: C1CCC(C1)CC2CC2
Rotational constants A, B, C (GHz): 4.19757, 0.76651, 0.71927
Dipole moment mu (Debye): 0.1045
Isotropic polarizability alpha (Bohr^3): 92.79
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3526
Electronic spatial extent r2 (Bohr^2): 1707.715
Zero-point vibrational energy (Hartree): 0.230982
Internal energy at 0 K (Hartree): -352.364478
Internal energy at 298.15 K (Hartree): -352.354963
Enthalpy at 298.15 K (Hartree): -352.354019
Free energy at 298.15 K (Hartree): -352.401159
Heat capacity at 298.15 K (cal/mol K): 35.716
Atomization energy at 0 K (kcal/mol): -2346.3578074581
Atomization energy at 298.15 K (kcal/mol): -2362.6065255041
Atomization enthalpy at 298.15 K (kcal/mol): -2376.833409552
Atomization free energy at 298.15 K (kcal/mol): -2180.2637052661