Molecule SMILES: CN1C(CC#C)C1C#N
Rotational constants A, B, C (GHz): 2.96264, 1.06548, 0.96752
Dipole moment mu (Debye): 2.7295
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1261.6546
Zero-point vibrational energy (Hartree): 0.133771
Internal energy at 0 K (Hartree): -380.814183
Internal energy at 298.15 K (Hartree): -380.804717
Enthalpy at 298.15 K (Hartree): -380.803773
Free energy at 298.15 K (Hartree): -380.848922
Heat capacity at 298.15 K (cal/mol K): 33.943
Atomization energy at 0 K (kcal/mol): -1704.862259357
Atomization energy at 298.15 K (kcal/mol): -1714.032048374
Atomization enthalpy at 298.15 K (kcal/mol): -1723.514964382
Atomization free energy at 298.15 K (kcal/mol): -1590.4171679371