Molecule SMILES: Cc1nc(co1)C#C
Rotational constants A, B, C (GHz): 6.85596, 1.32952, 1.12134
Dipole moment mu (Debye): 1.6648
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1005.9581
Zero-point vibrational energy (Hartree): 0.094867
Internal energy at 0 K (Hartree): -361.472229
Internal energy at 298.15 K (Hartree): -361.464946
Enthalpy at 298.15 K (Hartree): -361.464002
Free energy at 298.15 K (Hartree): -361.503851
Heat capacity at 298.15 K (cal/mol K): 26.392
Atomization energy at 0 K (kcal/mol): -1406.7446561281
Atomization energy at 298.15 K (kcal/mol): -1413.729458807
Atomization enthalpy at 298.15 K (kcal/mol): -1420.841018304
Atomization free energy at 298.15 K (kcal/mol): -1319.579263465