Molecule SMILES: C#CCn1cccn1
Rotational constants A, B, C (GHz): 6.27661, 1.37115, 1.15967
Dipole moment mu (Debye): 2.0681
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 979.7917
Zero-point vibrational energy (Hartree): 0.108232
Internal energy at 0 K (Hartree): -341.563058
Internal energy at 298.15 K (Hartree): -341.555971
Enthalpy at 298.15 K (Hartree): -341.555026
Free energy at 298.15 K (Hartree): -341.595203
Heat capacity at 298.15 K (cal/mol K): 25.789
Atomization energy at 0 K (kcal/mol): -1451.469732594
Atomization energy at 298.15 K (kcal/mol): -1459.466079781
Atomization enthalpy at 298.15 K (kcal/mol): -1467.170007774
Atomization free energy at 298.15 K (kcal/mol): -1357.894963005