Molecule SMILES: C#CCc1ncc(o1)N
Rotational constants A, B, C (GHz): 3.6238, 1.06086, 0.88613
Dipole moment mu (Debye): 2.6285
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1281.2668
Zero-point vibrational energy (Hartree): 0.112306
Internal energy at 0 K (Hartree): -416.802863
Internal energy at 298.15 K (Hartree): -416.794341
Enthalpy at 298.15 K (Hartree): -416.793397
Free energy at 298.15 K (Hartree): -416.836707
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1561.425624628
Atomization energy at 298.15 K (kcal/mol): -1569.410049144
Atomization enthalpy at 298.15 K (kcal/mol): -1577.706973142
Atomization free energy at 298.15 K (kcal/mol): -1459.533850753