Molecule SMILES: CNc1cc([nH]n1)C#C
Rotational constants A, B, C (GHz): 4.66026, 0.94598, 0.7942
Dipole moment mu (Debye): 1.0024
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1393.703
Zero-point vibrational energy (Hartree): 0.124986
Internal energy at 0 K (Hartree): -396.91496
Internal energy at 298.15 K (Hartree): -396.906228
Enthalpy at 298.15 K (Hartree): -396.905284
Free energy at 298.15 K (Hartree): -396.948489
Heat capacity at 298.15 K (cal/mol K): 32.17
Atomization energy at 0 K (kcal/mol): -1619.496562506
Atomization energy at 298.15 K (kcal/mol): -1628.237762876
Atomization enthalpy at 298.15 K (kcal/mol): -1637.127682879
Atomization free energy at 298.15 K (kcal/mol): -1510.669559163