Molecule SMILES: C#CC1CC(N1)C#N
Rotational constants A, B, C (GHz): 7.47969, 1.07661, 1.05212
Dipole moment mu (Debye): 4.3947
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1083.2474
Zero-point vibrational energy (Hartree): 0.107355
Internal energy at 0 K (Hartree): -341.534376
Internal energy at 298.15 K (Hartree): -341.526819
Enthalpy at 298.15 K (Hartree): -341.525875
Free energy at 298.15 K (Hartree): -341.566559
Heat capacity at 298.15 K (cal/mol K): 27.448
Atomization energy at 0 K (kcal/mol): -1433.4715194561
Atomization energy at 298.15 K (kcal/mol): -1441.1729374131
Atomization enthalpy at 298.15 K (kcal/mol): -1448.877492915
Atomization free energy at 298.15 K (kcal/mol): -1339.920595209