Molecule SMILES: CNc1c(nc[nH]1)C#C
Rotational constants A, B, C (GHz): 2.17033, 1.62337, 0.94949
Dipole moment mu (Debye): 4.986
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1198.5092
Zero-point vibrational energy (Hartree): 0.1248
Internal energy at 0 K (Hartree): -396.928027
Internal energy at 298.15 K (Hartree): -396.919203
Enthalpy at 298.15 K (Hartree): -396.918258
Free energy at 298.15 K (Hartree): -396.962173
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -1627.696222609
Atomization energy at 298.15 K (kcal/mol): -1636.379692151
Atomization enthalpy at 298.15 K (kcal/mol): -1645.268984645
Atomization free energy at 298.15 K (kcal/mol): -1519.256392319