Molecule SMILES: CC(C#N)C#CC#N
Rotational constants A, B, C (GHz): 4.7123, 0.92404, 0.79808
Dipole moment mu (Debye): 4.659
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.3067
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1318.3716
Zero-point vibrational energy (Hartree): 0.083137
Internal energy at 0 K (Hartree): -340.381936
Internal energy at 298.15 K (Hartree): -340.373819
Enthalpy at 298.15 K (Hartree): -340.372875
Free energy at 298.15 K (Hartree): -340.4151
Heat capacity at 298.15 K (cal/mol K): 27.554
Atomization energy at 0 K (kcal/mol): -1338.15666741
Atomization energy at 298.15 K (kcal/mol): -1343.7295748391
Atomization enthalpy at 298.15 K (kcal/mol): -1350.248138331
Atomization free energy at 298.15 K (kcal/mol): -1258.592291264