Molecule SMILES: CNc1c(cc[nH]1)C#C
Rotational constants A, B, C (GHz): 2.11203, 1.62699, 0.93774
Dipole moment mu (Debye): 3.262
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.172
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1225.2591
Zero-point vibrational energy (Hartree): 0.136111
Internal energy at 0 K (Hartree): -380.870994
Internal energy at 298.15 K (Hartree): -380.861884
Enthalpy at 298.15 K (Hartree): -380.86094
Free energy at 298.15 K (Hartree): -380.90537
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1740.511673156
Atomization energy at 298.15 K (kcal/mol): -1749.904855377
Atomization enthalpy at 298.15 K (kcal/mol): -1759.387771385
Atomization free energy at 298.15 K (kcal/mol): -1625.838795969