Molecule SMILES: C#Cc1ccc(o1)N
Rotational constants A, B, C (GHz): 5.98477, 1.4038, 1.13839
Dipole moment mu (Debye): 2.4284
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 979.7332
Zero-point vibrational energy (Hartree): 0.095432
Internal energy at 0 K (Hartree): -361.460668
Internal energy at 298.15 K (Hartree): -361.453402
Enthalpy at 298.15 K (Hartree): -361.452457
Free energy at 298.15 K (Hartree): -361.491852
Heat capacity at 298.15 K (cal/mol K): 27.529
Atomization energy at 0 K (kcal/mol): -1399.490024579
Atomization energy at 298.15 K (kcal/mol): -1406.485494911
Atomization enthalpy at 298.15 K (kcal/mol): -1413.596426899
Atomization free energy at 298.15 K (kcal/mol): -1312.049782974