Molecule SMILES: C#CC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.24274, 1.43601, 1.03627
Dipole moment mu (Debye): 5.5567
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.308
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1043.904
Zero-point vibrational energy (Hartree): 0.082311
Internal energy at 0 K (Hartree): -340.367273
Internal energy at 298.15 K (Hartree): -340.359171
Enthalpy at 298.15 K (Hartree): -340.358226
Free energy at 298.15 K (Hartree): -340.400334
Heat capacity at 298.15 K (cal/mol K): 27.824
Atomization energy at 0 K (kcal/mol): -1328.9555029431
Atomization energy at 298.15 K (kcal/mol): -1334.5378230071
Atomization enthalpy at 298.15 K (kcal/mol): -1341.05575899
Atomization free energy at 298.15 K (kcal/mol): -1249.32649337