Molecule SMILES: c1c(c(c(o1)N)C#N)N
Rotational constants A, B, C (GHz): 2.05343, 1.90006, 0.98864
Dipole moment mu (Debye): 3.6589
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1104.3534
Zero-point vibrational energy (Hartree): 0.102304
Internal energy at 0 K (Hartree): -432.910077
Internal energy at 298.15 K (Hartree): -432.901708
Enthalpy at 298.15 K (Hartree): -432.900764
Free energy at 298.15 K (Hartree): -432.94279
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1480.09920321
Atomization energy at 298.15 K (kcal/mol): -1487.29045635
Atomization enthalpy at 298.15 K (kcal/mol): -1494.994384343
Atomization free energy at 298.15 K (kcal/mol): -1383.875090623