Molecule SMILES: C#CC(C#C)NCC#N
Rotational constants A, B, C (GHz): 2.66397, 0.91179, 0.71163
Dipole moment mu (Debye): 3.9969
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1502.1232
Zero-point vibrational energy (Hartree): 0.109743
Internal energy at 0 K (Hartree): -379.585972
Internal energy at 298.15 K (Hartree): -379.576321
Enthalpy at 298.15 K (Hartree): -379.575377
Free energy at 298.15 K (Hartree): -379.621248
Heat capacity at 298.15 K (cal/mol K): 34.029
Atomization energy at 0 K (kcal/mol): -1562.0004228721
Atomization energy at 298.15 K (kcal/mol): -1569.2770172361
Atomization enthalpy at 298.15 K (kcal/mol): -1577.573941234
Atomization free energy at 298.15 K (kcal/mol): -1461.263265557