Molecule SMILES: CNc1c(n[nH]n1)C#C
Rotational constants A, B, C (GHz): 2.31219, 1.56722, 0.94188
Dipole moment mu (Debye): 1.7249
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1186.2097
Zero-point vibrational energy (Hartree): 0.113448
Internal energy at 0 K (Hartree): -412.956983
Internal energy at 298.15 K (Hartree): -412.948404
Enthalpy at 298.15 K (Hartree): -412.94746
Free energy at 298.15 K (Hartree): -412.990367
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1497.262201869
Atomization energy at 298.15 K (kcal/mol): -1505.210230863
Atomization enthalpy at 298.15 K (kcal/mol): -1513.507154861
Atomization free energy at 298.15 K (kcal/mol): -1394.721583688