Molecule SMILES: CNc1nc([nH]n1)C#C
Rotational constants A, B, C (GHz): 6.87637, 0.8994, 0.80146
Dipole moment mu (Debye): 1.398
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1375.4343
Zero-point vibrational energy (Hartree): 0.113587
Internal energy at 0 K (Hartree): -412.980098
Internal energy at 298.15 K (Hartree): -412.971579
Enthalpy at 298.15 K (Hartree): -412.970635
Free energy at 298.15 K (Hartree): -413.013324
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1511.767072404
Atomization energy at 298.15 K (kcal/mol): -1519.752751938
Atomization enthalpy at 298.15 K (kcal/mol): -1528.049675936
Atomization free energy at 298.15 K (kcal/mol): -1409.127307801