Molecule SMILES: CC1CC2CCC1CC2
Rotational constants A, B, C (GHz): 2.33103, 1.53246, 1.50851
Dipole moment mu (Debye): 0.0763
Isotropic polarizability alpha (Bohr^3): 90.07
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 1112.8227
Zero-point vibrational energy (Hartree): 0.233939
Internal energy at 0 K (Hartree): -352.396656
Internal energy at 298.15 K (Hartree): -352.388495
Enthalpy at 298.15 K (Hartree): -352.387551
Free energy at 298.15 K (Hartree): -352.429031
Heat capacity at 298.15 K (cal/mol K): 33.843
Atomization energy at 0 K (kcal/mol): -2366.5497920601
Atomization energy at 298.15 K (kcal/mol): -2383.6481572921
Atomization enthalpy at 298.15 K (kcal/mol): -2397.87504134
Atomization free energy at 298.15 K (kcal/mol): -2197.7536361141