Molecule SMILES: C#CCC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.25788, 0.90444, 0.76691
Dipole moment mu (Debye): 5.6627
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1426.4613
Zero-point vibrational energy (Hartree): 0.110703
Internal energy at 0 K (Hartree): -379.661401
Internal energy at 298.15 K (Hartree): -379.651944
Enthalpy at 298.15 K (Hartree): -379.651
Free energy at 298.15 K (Hartree): -379.696612
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1609.3327992331
Atomization energy at 298.15 K (kcal/mol): -1616.7311303431
Atomization enthalpy at 298.15 K (kcal/mol): -1625.028054341
Atomization free energy at 298.15 K (kcal/mol): -1508.5548538331