Molecule SMILES: C#CC(CC#N)CC#N
Rotational constants A, B, C (GHz): 3.22603, 0.90299, 0.75864
Dipole moment mu (Debye): 3.562
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1424.6023
Zero-point vibrational energy (Hartree): 0.110784
Internal energy at 0 K (Hartree): -379.662918
Internal energy at 298.15 K (Hartree): -379.653494
Enthalpy at 298.15 K (Hartree): -379.65255
Free energy at 298.15 K (Hartree): -379.698079
Heat capacity at 298.15 K (cal/mol K): 32.68
Atomization energy at 0 K (kcal/mol): -1610.284730386
Atomization energy at 298.15 K (kcal/mol): -1617.7037692931
Atomization enthalpy at 298.15 K (kcal/mol): -1626.000693291
Atomization free energy at 298.15 K (kcal/mol): -1509.4754095361