Molecule SMILES: C#CCc1[nH]ccn1
Rotational constants A, B, C (GHz): 6.09056, 1.40047, 1.14661
Dipole moment mu (Debye): 3.0567
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 979.1936
Zero-point vibrational energy (Hartree): 0.108259
Internal energy at 0 K (Hartree): -341.59178
Internal energy at 298.15 K (Hartree): -341.58458
Enthalpy at 298.15 K (Hartree): -341.583635
Free energy at 298.15 K (Hartree): -341.624388
Heat capacity at 298.15 K (cal/mol K): 26.399
Atomization energy at 0 K (kcal/mol): -1469.493046092
Atomization energy at 298.15 K (kcal/mol): -1477.4184847621
Atomization enthalpy at 298.15 K (kcal/mol): -1485.122412755
Atomization free energy at 298.15 K (kcal/mol): -1376.2088131701