Molecule SMILES: C(#N)c1c([nH]nc1O)N
Rotational constants A, B, C (GHz): 2.08742, 1.89717, 0.99509
Dipole moment mu (Debye): 5.8643
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1079.5027
Zero-point vibrational energy (Hartree): 0.09133
Internal energy at 0 K (Hartree): -448.966676
Internal energy at 298.15 K (Hartree): -448.958605
Enthalpy at 298.15 K (Hartree): -448.957661
Free energy at 298.15 K (Hartree): -448.999158
Heat capacity at 298.15 K (cal/mol K): 29.806
Atomization energy at 0 K (kcal/mol): -1367.011413757
Atomization energy at 298.15 K (kcal/mol): -1373.500484326
Atomization enthalpy at 298.15 K (kcal/mol): -1380.611416314
Atomization free energy at 298.15 K (kcal/mol): -1277.019720558