Molecule SMILES: CC(C#N)C#CC#C
Rotational constants A, B, C (GHz): 4.70908, 0.92519, 0.79893
Dipole moment mu (Debye): 3.717
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1347.0385
Zero-point vibrational energy (Hartree): 0.093399
Internal energy at 0 K (Hartree): -324.284295
Internal energy at 298.15 K (Hartree): -324.275818
Enthalpy at 298.15 K (Hartree): -324.274874
Free energy at 298.15 K (Hartree): -324.317583
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1425.490232485
Atomization energy at 298.15 K (kcal/mol): -1431.7264169271
Atomization enthalpy at 298.15 K (kcal/mol): -1438.837976424
Atomization free energy at 298.15 K (kcal/mol): -1339.626293488