Molecule SMILES: C#CCn1cnc(n1)N
Rotational constants A, B, C (GHz): 6.27907, 0.92859, 0.81386
Dipole moment mu (Debye): 2.0999
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1332.8188
Zero-point vibrational energy (Hartree): 0.113788
Internal energy at 0 K (Hartree): -412.975212
Internal energy at 298.15 K (Hartree): -412.966863
Enthalpy at 298.15 K (Hartree): -412.965919
Free energy at 298.15 K (Hartree): -413.009103
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1508.70106343
Atomization energy at 298.15 K (kcal/mol): -1516.793419494
Atomization enthalpy at 298.15 K (kcal/mol): -1525.090343492
Atomization free energy at 298.15 K (kcal/mol): -1406.478592312