Molecule SMILES: CNc1cn[nH]c1C#C
Rotational constants A, B, C (GHz): 2.23447, 1.5386, 0.92047
Dipole moment mu (Debye): 2.1362
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1223.6664
Zero-point vibrational energy (Hartree): 0.124998
Internal energy at 0 K (Hartree): -396.909957
Internal energy at 298.15 K (Hartree): -396.901188
Enthalpy at 298.15 K (Hartree): -396.900244
Free energy at 298.15 K (Hartree): -396.94354
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1616.357134979
Atomization energy at 298.15 K (kcal/mol): -1625.075117516
Atomization enthalpy at 298.15 K (kcal/mol): -1633.965037519
Atomization free energy at 298.15 K (kcal/mol): -1507.564017122