Molecule SMILES: C(#N)c1c(nc([nH]1)N)O
Rotational constants A, B, C (GHz): 2.9936, 1.3167, 0.91547
Dipole moment mu (Debye): 6.5791
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1163.6912
Zero-point vibrational energy (Hartree): 0.091418
Internal energy at 0 K (Hartree): -448.987586
Internal energy at 298.15 K (Hartree): -448.979578
Enthalpy at 298.15 K (Hartree): -448.978634
Free energy at 298.15 K (Hartree): -449.020012
Heat capacity at 298.15 K (cal/mol K): 29.706
Atomization energy at 0 K (kcal/mol): -1380.132626947
Atomization energy at 298.15 K (kcal/mol): -1386.661230583
Atomization enthalpy at 298.15 K (kcal/mol): -1393.772162571
Atomization free energy at 298.15 K (kcal/mol): -1290.105793244