Molecule SMILES: C#CCc1cnnnn1
Rotational constants A, B, C (GHz): 4.75939, 1.09105, 0.89239
Dipole moment mu (Debye): 4.8166
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1192.9722
Zero-point vibrational energy (Hartree): 0.087354
Internal energy at 0 K (Hartree): -411.69634
Internal energy at 298.15 K (Hartree): -411.688532
Enthalpy at 298.15 K (Hartree): -411.687588
Free energy at 298.15 K (Hartree): -411.730187
Heat capacity at 298.15 K (cal/mol K): 27.708
Atomization energy at 0 K (kcal/mol): -1334.0489934961
Atomization energy at 298.15 K (kcal/mol): -1340.7037264411
Atomization enthalpy at 298.15 K (kcal/mol): -1347.8146584291
Atomization free energy at 298.15 K (kcal/mol): -1245.1698737541