Molecule SMILES: CN1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.59679, 1.99629, 1.53441
Dipole moment mu (Debye): 2.8107
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 870.693
Zero-point vibrational energy (Hartree): 0.105401
Internal energy at 0 K (Hartree): -341.525871
Internal energy at 298.15 K (Hartree): -341.517786
Enthalpy at 298.15 K (Hartree): -341.516842
Free energy at 298.15 K (Hartree): -341.558265
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1428.134555411
Atomization energy at 298.15 K (kcal/mol): -1435.504648616
Atomization enthalpy at 298.15 K (kcal/mol): -1443.209204118
Atomization free energy at 298.15 K (kcal/mol): -1334.716035563