Molecule SMILES: CC#Cc1ccc(o1)N
Rotational constants A, B, C (GHz): 5.40613, 0.78033, 0.68532
Dipole moment mu (Debye): 1.5693
Isotropic polarizability alpha (Bohr^3): 92.43
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1616.342
Zero-point vibrational energy (Hartree): 0.12385
Internal energy at 0 K (Hartree): -400.761146
Internal energy at 298.15 K (Hartree): -400.752024
Enthalpy at 298.15 K (Hartree): -400.751079
Free energy at 298.15 K (Hartree): -400.796798
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1683.8520030191
Atomization energy at 298.15 K (kcal/mol): -1692.3491023881
Atomization enthalpy at 298.15 K (kcal/mol): -1701.238394882
Atomization free energy at 298.15 K (kcal/mol): -1576.7173914491