Molecule SMILES: CC1CCCC1C1CC1
Rotational constants A, B, C (GHz): 2.28198, 1.36622, 0.99606
Dipole moment mu (Debye): 0.0869
Isotropic polarizability alpha (Bohr^3): 91.64
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3448
Electronic spatial extent r2 (Bohr^2): 1325.9722
Zero-point vibrational energy (Hartree): 0.230602
Internal energy at 0 K (Hartree): -352.363709
Internal energy at 298.15 K (Hartree): -352.354238
Enthalpy at 298.15 K (Hartree): -352.353294
Free energy at 298.15 K (Hartree): -352.39832
Heat capacity at 298.15 K (cal/mol K): 36.505
Atomization energy at 0 K (kcal/mol): -2345.875253037
Atomization energy at 298.15 K (kcal/mol): -2362.1515814791
Atomization enthalpy at 298.15 K (kcal/mol): -2376.378465527
Atomization free energy at 298.15 K (kcal/mol): -2178.4822072151