Molecule SMILES: C#Cc1ccc(cn1)N
Rotational constants A, B, C (GHz): 5.79628, 1.013, 0.86289
Dipole moment mu (Debye): 3.799
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1271.4994
Zero-point vibrational energy (Hartree): 0.113906
Internal energy at 0 K (Hartree): -379.698302
Internal energy at 298.15 K (Hartree): -379.690507
Enthalpy at 298.15 K (Hartree): -379.689563
Free energy at 298.15 K (Hartree): -379.730305
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1632.488508842
Atomization energy at 298.15 K (kcal/mol): -1640.9297599101
Atomization enthalpy at 298.15 K (kcal/mol): -1649.226683908
Atomization free energy at 298.15 K (kcal/mol): -1529.69751457