Molecule SMILES: CNc1cc([nH]c1)C#C
Rotational constants A, B, C (GHz): 6.50146, 0.8475, 0.75511
Dipole moment mu (Debye): 1.6698
Isotropic polarizability alpha (Bohr^3): 90.54
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1472.9157
Zero-point vibrational energy (Hartree): 0.13613
Internal energy at 0 K (Hartree): -380.867915
Internal energy at 298.15 K (Hartree): -380.858955
Enthalpy at 298.15 K (Hartree): -380.858011
Free energy at 298.15 K (Hartree): -380.901378
Heat capacity at 298.15 K (cal/mol K): 33.712
Atomization energy at 0 K (kcal/mol): -1738.579572945
Atomization energy at 298.15 K (kcal/mol): -1748.066881516
Atomization enthalpy at 298.15 K (kcal/mol): -1757.549797524
Atomization free energy at 298.15 K (kcal/mol): -1623.333780041