Molecule SMILES: Cc1nc(on1)CC#C
Rotational constants A, B, C (GHz): 5.11385, 0.91706, 0.85913
Dipole moment mu (Debye): 1.3865
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1348.7156
Zero-point vibrational energy (Hartree): 0.111239
Internal energy at 0 K (Hartree): -416.786847
Internal energy at 298.15 K (Hartree): -416.778293
Enthalpy at 298.15 K (Hartree): -416.777349
Free energy at 298.15 K (Hartree): -416.821277
Heat capacity at 298.15 K (cal/mol K): 30.295
Atomization energy at 0 K (kcal/mol): -1551.3754404841
Atomization energy at 298.15 K (kcal/mol): -1559.339784712
Atomization enthalpy at 298.15 K (kcal/mol): -1567.63670871
Atomization free energy at 298.15 K (kcal/mol): -1449.851386883