Molecule SMILES: NC1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.52606, 1.98273, 1.53
Dipole moment mu (Debye): 3.0774
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 874.6062
Zero-point vibrational energy (Hartree): 0.106481
Internal energy at 0 K (Hartree): -341.542373
Internal energy at 298.15 K (Hartree): -341.534294
Enthalpy at 298.15 K (Hartree): -341.53335
Free energy at 298.15 K (Hartree): -341.574756
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1438.489708929
Atomization energy at 298.15 K (kcal/mol): -1445.863567188
Atomization enthalpy at 298.15 K (kcal/mol): -1453.56812269
Atomization free energy at 298.15 K (kcal/mol): -1345.064286482