Molecule SMILES: C#Cc1cnc([nH]1)C#C
Rotational constants A, B, C (GHz): 5.60067, 0.9599, 0.81946
Dipole moment mu (Debye): 3.1691
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1299.5287
Zero-point vibrational energy (Hartree): 0.089071
Internal energy at 0 K (Hartree): -378.448891
Internal energy at 298.15 K (Hartree): -378.441054
Enthalpy at 298.15 K (Hartree): -378.44011
Free energy at 298.15 K (Hartree): -378.481221
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1476.323481557
Atomization energy at 298.15 K (kcal/mol): -1482.9612717591
Atomization enthalpy at 298.15 K (kcal/mol): -1490.072203747
Atomization free energy at 298.15 K (kcal/mol): -1387.1086445