Molecule SMILES: C#Cc1cc(on1)N
Rotational constants A, B, C (GHz): 7.64743, 1.30122, 1.11305
Dipole moment mu (Debye): 3.9574
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 982.5967
Zero-point vibrational energy (Hartree): 0.083698
Internal energy at 0 K (Hartree): -377.483524
Internal energy at 298.15 K (Hartree): -377.476499
Enthalpy at 298.15 K (Hartree): -377.475555
Free energy at 298.15 K (Hartree): -377.514499
Heat capacity at 298.15 K (cal/mol K): 26.405
Atomization energy at 0 K (kcal/mol): -1265.228198939
Atomization energy at 298.15 K (kcal/mol): -1271.485718687
Atomization enthalpy at 298.15 K (kcal/mol): -1278.004282179
Atomization free energy at 298.15 K (kcal/mol): -1184.03418192