Molecule SMILES: CC#CC1CC1CC#C
Rotational constants A, B, C (GHz): 3.06117, 0.77753, 0.66132
Dipole moment mu (Debye): 0.7142
Isotropic polarizability alpha (Bohr^3): 92.22
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1721.1864
Zero-point vibrational energy (Hartree): 0.156385
Internal energy at 0 K (Hartree): -348.687596
Internal energy at 298.15 K (Hartree): -348.677306
Enthalpy at 298.15 K (Hartree): -348.676362
Free energy at 298.15 K (Hartree): -348.724479
Heat capacity at 298.15 K (cal/mol K): 36.398
Atomization energy at 0 K (kcal/mol): -1922.636120262
Atomization energy at 298.15 K (kcal/mol): -1933.0672023691
Atomization enthalpy at 298.15 K (kcal/mol): -1943.736110387
Atomization free energy at 298.15 K (kcal/mol): -1796.781660204