Molecule SMILES: CC#Cc1ncccn1
Rotational constants A, B, C (GHz): 5.86962, 0.86607, 0.75827
Dipole moment mu (Debye): 0.7566
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1467.5559
Zero-point vibrational energy (Hartree): 0.113784
Internal energy at 0 K (Hartree): -379.701939
Internal energy at 298.15 K (Hartree): -379.693811
Enthalpy at 298.15 K (Hartree): -379.692867
Free energy at 298.15 K (Hartree): -379.736652
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1634.770759075
Atomization energy at 298.15 K (kcal/mol): -1643.003049646
Atomization enthalpy at 298.15 K (kcal/mol): -1651.299973644
Atomization free energy at 298.15 K (kcal/mol): -1533.680314193