Molecule SMILES: C1CCC(CC1)C2CC2
Rotational constants A, B, C (GHz): 3.44245, 0.98564, 0.82652
Dipole moment mu (Debye): 0.0941
Isotropic polarizability alpha (Bohr^3): 92.71
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3559
Electronic spatial extent r2 (Bohr^2): 1495.6722
Zero-point vibrational energy (Hartree): 0.231813
Internal energy at 0 K (Hartree): -352.373304
Internal energy at 298.15 K (Hartree): -352.364482
Enthalpy at 298.15 K (Hartree): -352.363538
Free energy at 298.15 K (Hartree): -352.406811
Heat capacity at 298.15 K (cal/mol K): 35.339
Atomization energy at 0 K (kcal/mol): -2351.8962018921
Atomization energy at 298.15 K (kcal/mol): -2368.5797836751
Atomization enthalpy at 298.15 K (kcal/mol): -2382.806667723
Atomization free energy at 298.15 K (kcal/mol): -2183.8103861341