Molecule SMILES: Cc1cnc(cn1)C#C
Rotational constants A, B, C (GHz): 5.87019, 1.02606, 0.87813
Dipole moment mu (Debye): 0.7305
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1271.9583
Zero-point vibrational energy (Hartree): 0.112625
Internal energy at 0 K (Hartree): -379.69383
Internal energy at 298.15 K (Hartree): -379.685771
Enthalpy at 298.15 K (Hartree): -379.684827
Free energy at 298.15 K (Hartree): -379.726924
Heat capacity at 298.15 K (cal/mol K): 29.536
Atomization energy at 0 K (kcal/mol): -1629.682288594
Atomization energy at 298.15 K (kcal/mol): -1637.957877286
Atomization enthalpy at 298.15 K (kcal/mol): -1646.254801284
Atomization free energy at 298.15 K (kcal/mol): -1527.575906641