Molecule SMILES: CC#CC1CCC1C#C
Rotational constants A, B, C (GHz): 2.44613, 1.08665, 0.82574
Dipole moment mu (Debye): 0.5212
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1451.5195
Zero-point vibrational energy (Hartree): 0.157032
Internal energy at 0 K (Hartree): -348.688118
Internal energy at 298.15 K (Hartree): -348.678134
Enthalpy at 298.15 K (Hartree): -348.67719
Free energy at 298.15 K (Hartree): -348.725187
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -1922.96367996
Atomization energy at 298.15 K (kcal/mol): -1933.5867798211
Atomization enthalpy at 298.15 K (kcal/mol): -1944.255687839
Atomization free energy at 298.15 K (kcal/mol): -1797.2259365761