Molecule SMILES: CC#Cc1cc([nH]c1)N
Rotational constants A, B, C (GHz): 6.29979, 0.71664, 0.64762
Dipole moment mu (Debye): 1.882
Isotropic polarizability alpha (Bohr^3): 90.82
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1709.444
Zero-point vibrational energy (Hartree): 0.136435
Internal energy at 0 K (Hartree): -380.886775
Internal energy at 298.15 K (Hartree): -380.877256
Enthalpy at 298.15 K (Hartree): -380.876312
Free energy at 298.15 K (Hartree): -380.923537
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1750.414392685
Atomization energy at 298.15 K (kcal/mol): -1759.5509237251
Atomization enthalpy at 298.15 K (kcal/mol): -1769.033839733
Atomization free energy at 298.15 K (kcal/mol): -1637.2387519721