Molecule SMILES: CC1CCC1C1CCC1
Rotational constants A, B, C (GHz): 2.80656, 1.13176, 0.88734
Dipole moment mu (Debye): 0.1019
Isotropic polarizability alpha (Bohr^3): 92.75
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3507
Electronic spatial extent r2 (Bohr^2): 1424.7098
Zero-point vibrational energy (Hartree): 0.23009
Internal energy at 0 K (Hartree): -352.340455
Internal energy at 298.15 K (Hartree): -352.331084
Enthalpy at 298.15 K (Hartree): -352.33014
Free energy at 298.15 K (Hartree): -352.374757
Heat capacity at 298.15 K (cal/mol K): 36.266
Atomization energy at 0 K (kcal/mol): -2331.2831587511
Atomization energy at 298.15 K (kcal/mol): -2347.6222380931
Atomization enthalpy at 298.15 K (kcal/mol): -2361.849122141
Atomization free energy at 298.15 K (kcal/mol): -2163.696212648