Molecule SMILES: C#Cc1c[nH]nc1N
Rotational constants A, B, C (GHz): 3.76473, 1.91092, 1.26913
Dipole moment mu (Debye): 1.5352
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 884.7456
Zero-point vibrational energy (Hartree): 0.096961
Internal energy at 0 K (Hartree): -357.635801
Internal energy at 298.15 K (Hartree): -357.628569
Enthalpy at 298.15 K (Hartree): -357.627625
Free energy at 298.15 K (Hartree): -357.666897
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1348.512448437
Atomization energy at 298.15 K (kcal/mol): -1355.528626566
Atomization enthalpy at 298.15 K (kcal/mol): -1362.640186063
Atomization free energy at 298.15 K (kcal/mol): -1260.656795874