Molecule SMILES: Cc1cc(c([nH]1)C#C)N
Rotational constants A, B, C (GHz): 2.89964, 1.2612, 0.88476
Dipole moment mu (Debye): 1.6842
Isotropic polarizability alpha (Bohr^3): 90.79
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1287.5345
Zero-point vibrational energy (Hartree): 0.135407
Internal energy at 0 K (Hartree): -380.885996
Internal energy at 298.15 K (Hartree): -380.876536
Enthalpy at 298.15 K (Hartree): -380.875592
Free energy at 298.15 K (Hartree): -380.920003
Heat capacity at 298.15 K (cal/mol K): 35.135
Atomization energy at 0 K (kcal/mol): -1749.925563174
Atomization energy at 298.15 K (kcal/mol): -1759.099117245
Atomization enthalpy at 298.15 K (kcal/mol): -1768.582033253
Atomization free energy at 298.15 K (kcal/mol): -1635.0211351661