Molecule SMILES: C#CCc1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 5.56348, 0.8803, 0.77779
Dipole moment mu (Debye): 1.3218
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.1734
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1426.1192
Zero-point vibrational energy (Hartree): 0.136137
Internal energy at 0 K (Hartree): -380.866638
Internal energy at 298.15 K (Hartree): -380.857597
Enthalpy at 298.15 K (Hartree): -380.856653
Free energy at 298.15 K (Hartree): -380.900878
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -1737.778243952
Atomization energy at 298.15 K (kcal/mol): -1747.214724294
Atomization enthalpy at 298.15 K (kcal/mol): -1756.697640302
Atomization free energy at 298.15 K (kcal/mol): -1623.020025541