Molecule SMILES: C#CCc1cc(no1)N
Rotational constants A, B, C (GHz): 4.08819, 0.98525, 0.79855
Dipole moment mu (Debye): 2.8472
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1352.9715
Zero-point vibrational energy (Hartree): 0.112048
Internal energy at 0 K (Hartree): -416.770889
Internal energy at 298.15 K (Hartree): -416.762467
Enthalpy at 298.15 K (Hartree): -416.761523
Free energy at 298.15 K (Hartree): -416.804617
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1541.361651862
Atomization energy at 298.15 K (kcal/mol): -1549.408827278
Atomization enthalpy at 298.15 K (kcal/mol): -1557.705751276
Atomization free energy at 298.15 K (kcal/mol): -1439.397086943