Molecule SMILES: C#Cc1ncc(cn1)O
Rotational constants A, B, C (GHz): 6.03922, 1.04072, 0.88774
Dipole moment mu (Debye): 2.8373
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1204.705
Zero-point vibrational energy (Hartree): 0.089669
Internal energy at 0 K (Hartree): -415.621155
Internal energy at 298.15 K (Hartree): -415.613794
Enthalpy at 298.15 K (Hartree): -415.61285
Free energy at 298.15 K (Hartree): -415.652949
Heat capacity at 298.15 K (cal/mol K): 27.963
Atomization energy at 0 K (kcal/mol): -1447.74483917
Atomization energy at 298.15 K (kcal/mol): -1454.680696147
Atomization enthalpy at 298.15 K (kcal/mol): -1461.791628135
Atomization free energy at 298.15 K (kcal/mol): -1357.937633617