Molecule SMILES: Cc1cccnc1C#C
Rotational constants A, B, C (GHz): 2.92967, 1.53815, 1.01489
Dipole moment mu (Debye): 2.3527
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1126.7854
Zero-point vibrational energy (Hartree): 0.124792
Internal energy at 0 K (Hartree): -363.647017
Internal energy at 298.15 K (Hartree): -363.638971
Enthalpy at 298.15 K (Hartree): -363.638027
Free energy at 298.15 K (Hartree): -363.679651
Heat capacity at 298.15 K (cal/mol K): 30.333
Atomization energy at 0 K (kcal/mol): -1748.9108811211
Atomization energy at 298.15 K (kcal/mol): -1758.0838076831
Atomization enthalpy at 298.15 K (kcal/mol): -1766.973727686
Atomization free energy at 298.15 K (kcal/mol): -1640.138471061