Molecule SMILES: CNc1cc(co1)C#C
Rotational constants A, B, C (GHz): 6.61163, 0.86195, 0.77516
Dipole moment mu (Debye): 2.1749
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1433.0925
Zero-point vibrational energy (Hartree): 0.123648
Internal energy at 0 K (Hartree): -400.738471
Internal energy at 298.15 K (Hartree): -400.729685
Enthalpy at 298.15 K (Hartree): -400.728741
Free energy at 298.15 K (Hartree): -400.772306
Heat capacity at 298.15 K (cal/mol K): 32.269
Atomization energy at 0 K (kcal/mol): -1669.623236444
Atomization energy at 298.15 K (kcal/mol): -1678.3311788371
Atomization enthalpy at 298.15 K (kcal/mol): -1687.22109884
Atomization free energy at 298.15 K (kcal/mol): -1561.3484410211