Molecule SMILES: NC1C(C#C)C1(N)C#N
Rotational constants A, B, C (GHz): 2.64999, 1.22115, 1.07762
Dipole moment mu (Debye): 5.4423
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1163.5065
Zero-point vibrational energy (Hartree): 0.123226
Internal energy at 0 K (Hartree): -396.879101
Internal energy at 298.15 K (Hartree): -396.869629
Enthalpy at 298.15 K (Hartree): -396.868685
Free energy at 298.15 K (Hartree): -396.913038
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -1596.994717275
Atomization energy at 298.15 K (kcal/mol): -1605.271560985
Atomization enthalpy at 298.15 K (kcal/mol): -1614.161480988
Atomization free energy at 298.15 K (kcal/mol): -1488.423737604