Molecule SMILES: C(#N)c1c([nH]c(n1)N)O
Rotational constants A, B, C (GHz): 3.13789, 1.29585, 0.91887
Dipole moment mu (Debye): 6.5084
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1161.3946
Zero-point vibrational energy (Hartree): 0.09122
Internal energy at 0 K (Hartree): -448.979688
Internal energy at 298.15 K (Hartree): -448.971688
Enthalpy at 298.15 K (Hartree): -448.970744
Free energy at 298.15 K (Hartree): -449.012125
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1375.176560865
Atomization energy at 298.15 K (kcal/mol): -1381.710184573
Atomization enthalpy at 298.15 K (kcal/mol): -1388.821116561
Atomization free energy at 298.15 K (kcal/mol): -1285.156629761