Molecule SMILES: C(#N)c1c(nc(o1)N)N
Rotational constants A, B, C (GHz): 2.9617, 1.36316, 0.93456
Dipole moment mu (Debye): 5.2464
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1148.2595
Zero-point vibrational energy (Hartree): 0.091207
Internal energy at 0 K (Hartree): -448.983315
Internal energy at 298.15 K (Hartree): -448.975332
Enthalpy at 298.15 K (Hartree): -448.974387
Free energy at 298.15 K (Hartree): -449.015684
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1377.452536008
Atomization energy at 298.15 K (kcal/mol): -1383.996827369
Atomization enthalpy at 298.15 K (kcal/mol): -1391.107131848
Atomization free energy at 298.15 K (kcal/mol): -1287.389934292