Molecule SMILES: C#Cc1ccc(nc1)O
Rotational constants A, B, C (GHz): 5.81511, 1.01594, 0.86484
Dipole moment mu (Debye): 0.4696
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1242.452
Zero-point vibrational energy (Hartree): 0.102309
Internal energy at 0 K (Hartree): -399.591513
Internal energy at 298.15 K (Hartree): -399.58418
Enthalpy at 298.15 K (Hartree): -399.583236
Free energy at 298.15 K (Hartree): -399.623239
Heat capacity at 298.15 K (cal/mol K): 28.46
Atomization energy at 0 K (kcal/mol): -1577.748388736
Atomization energy at 298.15 K (kcal/mol): -1585.5909962181
Atomization enthalpy at 298.15 K (kcal/mol): -1593.294924211
Atomization free energy at 298.15 K (kcal/mol): -1481.521138604