Molecule SMILES: C#CCn1cccc1N
Rotational constants A, B, C (GHz): 3.01523, 1.29176, 1.0355
Dipole moment mu (Debye): 1.6564
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1168.3868
Zero-point vibrational energy (Hartree): 0.136336
Internal energy at 0 K (Hartree): -380.859046
Internal energy at 298.15 K (Hartree): -380.850317
Enthalpy at 298.15 K (Hartree): -380.849373
Free energy at 298.15 K (Hartree): -380.892805
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1733.014195624
Atomization energy at 298.15 K (kcal/mol): -1742.6464587741
Atomization enthalpy at 298.15 K (kcal/mol): -1752.129374782
Atomization free energy at 298.15 K (kcal/mol): -1617.954145384