Molecule SMILES: C#CCc1ccc([nH]1)N
Rotational constants A, B, C (GHz): 3.3637, 1.06686, 0.83764
Dipole moment mu (Debye): 1.2086
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1344.0088
Zero-point vibrational energy (Hartree): 0.13619
Internal energy at 0 K (Hartree): -380.869174
Internal energy at 298.15 K (Hartree): -380.860132
Enthalpy at 298.15 K (Hartree): -380.859188
Free energy at 298.15 K (Hartree): -380.903644
Heat capacity at 298.15 K (cal/mol K): 33.51
Atomization energy at 0 K (kcal/mol): -1739.369606776
Atomization energy at 298.15 K (kcal/mol): -1748.8054596091
Atomization enthalpy at 298.15 K (kcal/mol): -1758.288375617
Atomization free energy at 298.15 K (kcal/mol): -1624.755715435