Molecule SMILES: C#CC1(CC1)C#C
Rotational constants A, B, C (GHz): 3.66511, 2.51653, 1.68949
Dipole moment mu (Debye): 1.0166
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 739.7382
Zero-point vibrational energy (Hartree): 0.099242
Internal energy at 0 K (Hartree): -270.097243
Internal energy at 298.15 K (Hartree): -270.090084
Enthalpy at 298.15 K (Hartree): -270.08914
Free energy at 298.15 K (Hartree): -270.127903
Heat capacity at 298.15 K (cal/mol K): 27.026
Atomization energy at 0 K (kcal/mol): -1360.565641309
Atomization energy at 298.15 K (kcal/mol): -1367.628882613
Atomization enthalpy at 298.15 K (kcal/mol): -1374.741069619
Atomization free energy at 298.15 K (kcal/mol): -1275.802353098