Molecule SMILES: C#CCn1cncc1O
Rotational constants A, B, C (GHz): 2.96013, 1.28305, 1.03014
Dipole moment mu (Debye): 2.9977
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1144.4535
Zero-point vibrational energy (Hartree): 0.112361
Internal energy at 0 K (Hartree): -416.793984
Internal energy at 298.15 K (Hartree): -416.785477
Enthalpy at 298.15 K (Hartree): -416.784532
Free energy at 298.15 K (Hartree): -416.828204
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1555.853972217
Atomization energy at 298.15 K (kcal/mol): -1563.847809368
Atomization enthalpy at 298.15 K (kcal/mol): -1572.144105857
Atomization free energy at 298.15 K (kcal/mol): -1454.1981417261