Molecule SMILES: CC1CC1C#CC1CC1
Rotational constants A, B, C (GHz): 3.8863, 0.71578, 0.65349
Dipole moment mu (Debye): 0.3008
Isotropic polarizability alpha (Bohr^3): 95.7
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1797.0325
Zero-point vibrational energy (Hartree): 0.181907
Internal energy at 0 K (Hartree): -349.908883
Internal energy at 298.15 K (Hartree): -349.899201
Enthalpy at 298.15 K (Hartree): -349.898257
Free energy at 298.15 K (Hartree): -349.945119
Heat capacity at 298.15 K (cal/mol K): 35.575
Atomization energy at 0 K (kcal/mol): -2061.153084431
Atomization energy at 298.15 K (kcal/mol): -2073.7427974981
Atomization enthalpy at 298.15 K (kcal/mol): -2085.597697526
Atomization free energy at 298.15 K (kcal/mol): -1921.521664278