Molecule SMILES: CC#CCn1cccn1
Rotational constants A, B, C (GHz): 5.05976, 0.80401, 0.71181
Dipole moment mu (Debye): 2.9733
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1573.0816
Zero-point vibrational energy (Hartree): 0.136567
Internal energy at 0 K (Hartree): -380.864154
Internal energy at 298.15 K (Hartree): -380.855199
Enthalpy at 298.15 K (Hartree): -380.854255
Free energy at 298.15 K (Hartree): -380.900479
Heat capacity at 298.15 K (cal/mol K): 30.883
Atomization energy at 0 K (kcal/mol): -1736.219511596
Atomization energy at 298.15 K (kcal/mol): -1745.7099577121
Atomization enthalpy at 298.15 K (kcal/mol): -1755.19287372
Atomization free energy at 298.15 K (kcal/mol): -1622.7696494501