Molecule SMILES: Cn1cc(nc1C#C)O
Rotational constants A, B, C (GHz): 3.14695, 1.29891, 0.9248
Dipole moment mu (Debye): 2.8511
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1194.5849
Zero-point vibrational energy (Hartree): 0.112341
Internal energy at 0 K (Hartree): -416.816669
Internal energy at 298.15 K (Hartree): -416.808153
Enthalpy at 298.15 K (Hartree): -416.807209
Free energy at 298.15 K (Hartree): -416.849809
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1570.089013882
Atomization energy at 298.15 K (kcal/mol): -1578.077203452
Atomization enthalpy at 298.15 K (kcal/mol): -1586.37412745
Atomization free energy at 298.15 K (kcal/mol): -1467.755473671