Molecule SMILES: C#CC1(CN1)C#CC#N
Rotational constants A, B, C (GHz): 3.38123, 0.83811, 0.7053
Dipole moment mu (Debye): 5.8999
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1503.41
Zero-point vibrational energy (Hartree): 0.087893
Internal energy at 0 K (Hartree): -378.386071
Internal energy at 298.15 K (Hartree): -378.377511
Enthalpy at 298.15 K (Hartree): -378.376567
Free energy at 298.15 K (Hartree): -378.419869
Heat capacity at 298.15 K (cal/mol K): 30.707
Atomization energy at 0 K (kcal/mol): -1436.903366177
Atomization energy at 298.15 K (kcal/mol): -1443.0874673721
Atomization enthalpy at 298.15 K (kcal/mol): -1450.19839936
Atomization free energy at 298.15 K (kcal/mol): -1348.609712332