Molecule SMILES: CC#CCC(C#N)C#N
Rotational constants A, B, C (GHz): 3.17689, 0.82278, 0.67728
Dipole moment mu (Debye): 4.7902
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1600.2144
Zero-point vibrational energy (Hartree): 0.110489
Internal energy at 0 K (Hartree): -379.667277
Internal energy at 298.15 K (Hartree): -379.657271
Enthalpy at 298.15 K (Hartree): -379.656327
Free energy at 298.15 K (Hartree): -379.70465
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1613.0200421171
Atomization energy at 298.15 K (kcal/mol): -1620.0738707861
Atomization enthalpy at 298.15 K (kcal/mol): -1628.370794784
Atomization free energy at 298.15 K (kcal/mol): -1513.5987711751