Molecule SMILES: CC#CC(CC#N)C#N
Rotational constants A, B, C (GHz): 2.94878, 0.82855, 0.66775
Dipole moment mu (Debye): 6.5554
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1619.6344
Zero-point vibrational energy (Hartree): 0.110568
Internal energy at 0 K (Hartree): -379.669738
Internal energy at 298.15 K (Hartree): -379.659732
Enthalpy at 298.15 K (Hartree): -379.658788
Free energy at 298.15 K (Hartree): -379.707158
Heat capacity at 298.15 K (cal/mol K): 32.992
Atomization energy at 0 K (kcal/mol): -1614.5643417661
Atomization energy at 298.15 K (kcal/mol): -1621.6181704351
Atomization enthalpy at 298.15 K (kcal/mol): -1629.915094433
Atomization free energy at 298.15 K (kcal/mol): -1515.1725637471