Molecule SMILES: CC1CCC(C)CC1
Rotational constants A, B, C (GHz): 3.26176, 1.48523, 1.27615
Dipole moment mu (Debye): 0.1274
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3624
Electronic spatial extent r2 (Bohr^2): 1114.3283
Zero-point vibrational energy (Hartree): 0.22551
Internal energy at 0 K (Hartree): -314.307247
Internal energy at 298.15 K (Hartree): -314.298665
Enthalpy at 298.15 K (Hartree): -314.29772
Free energy at 298.15 K (Hartree): -314.339568
Heat capacity at 298.15 K (cal/mol K): 34.196
Atomization energy at 0 K (kcal/mol): -2214.292890827
Atomization energy at 298.15 K (kcal/mol): -2230.2378945171
Atomization enthalpy at 298.15 K (kcal/mol): -2243.87178256
Atomization free energy at 298.15 K (kcal/mol): -2054.5899678