Molecule SMILES: C#Cc1ccc(nc1)N
Rotational constants A, B, C (GHz): 5.76688, 1.01394, 0.86277
Dipole moment mu (Debye): 2.4767
Isotropic polarizability alpha (Bohr^3): 89.93
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1269.1726
Zero-point vibrational energy (Hartree): 0.114224
Internal energy at 0 K (Hartree): -379.71023
Internal energy at 298.15 K (Hartree): -379.702469
Enthalpy at 298.15 K (Hartree): -379.701525
Free energy at 298.15 K (Hartree): -379.742196
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1639.973436194
Atomization energy at 298.15 K (kcal/mol): -1648.436022568
Atomization enthalpy at 298.15 K (kcal/mol): -1656.732946566
Atomization free energy at 298.15 K (kcal/mol): -1537.159224089