Molecule SMILES: C#CCCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.9752, 0.92148, 0.76754
Dipole moment mu (Debye): 4.529
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1461.3949
Zero-point vibrational energy (Hartree): 0.134627
Internal energy at 0 K (Hartree): -380.821202
Internal energy at 298.15 K (Hartree): -380.811935
Enthalpy at 298.15 K (Hartree): -380.810991
Free energy at 298.15 K (Hartree): -380.855904
Heat capacity at 298.15 K (cal/mol K): 33.552
Atomization energy at 0 K (kcal/mol): -1709.2667450281
Atomization energy at 298.15 K (kcal/mol): -1718.5614083361
Atomization enthalpy at 298.15 K (kcal/mol): -1728.044324344
Atomization free energy at 298.15 K (kcal/mol): -1594.7984357751