Molecule SMILES: C#CCc1cc(on1)N
Rotational constants A, B, C (GHz): 4.16125, 0.96253, 0.81975
Dipole moment mu (Debye): 3.4782
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1346.0302
Zero-point vibrational energy (Hartree): 0.111898
Internal energy at 0 K (Hartree): -416.771999
Internal energy at 298.15 K (Hartree): -416.763536
Enthalpy at 298.15 K (Hartree): -416.762592
Free energy at 298.15 K (Hartree): -416.805668
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1542.058186852
Atomization energy at 298.15 K (kcal/mol): -1550.0796343991
Atomization enthalpy at 298.15 K (kcal/mol): -1558.376558397
Atomization free energy at 298.15 K (kcal/mol): -1440.0565989021