Molecule SMILES: C1CC2CCC1CC2
Rotational constants A, B, C (GHz): 2.42716, 2.3378, 2.33759
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.344
Electronic spatial extent r2 (Bohr^2): 835.4928
Zero-point vibrational energy (Hartree): 0.205965
Internal energy at 0 K (Hartree): -313.107632
Internal energy at 298.15 K (Hartree): -313.100788
Enthalpy at 298.15 K (Hartree): -313.099844
Free energy at 298.15 K (Hartree): -313.138587
Heat capacity at 298.15 K (cal/mol K): 28.266
Atomization energy at 0 K (kcal/mol): -2089.3753017061
Atomization energy at 298.15 K (kcal/mol): -2104.6338105501
Atomization enthalpy at 298.15 K (kcal/mol): -2117.082334092
Atomization free energy at 298.15 K (kcal/mol): -1942.186163157