Molecule SMILES: CC(C#C)C#CC#N
Rotational constants A, B, C (GHz): 4.5676, 0.93015, 0.79896
Dipole moment mu (Debye): 4.9254
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1340.6409
Zero-point vibrational energy (Hartree): 0.093524
Internal energy at 0 K (Hartree): -324.278258
Internal energy at 298.15 K (Hartree): -324.2698
Enthalpy at 298.15 K (Hartree): -324.268856
Free energy at 298.15 K (Hartree): -324.311601
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1421.701960652
Atomization energy at 298.15 K (kcal/mol): -1427.950067765
Atomization enthalpy at 298.15 K (kcal/mol): -1435.061627262
Atomization free energy at 298.15 K (kcal/mol): -1335.8725346501