Molecule SMILES: Cn1c(nc(n1)O)C#N
Rotational constants A, B, C (GHz): 3.26528, 1.32652, 0.94896
Dipole moment mu (Debye): 1.9073
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1132.2893
Zero-point vibrational energy (Hartree): 0.090742
Internal energy at 0 K (Hartree): -448.965603
Internal energy at 298.15 K (Hartree): -448.957736
Enthalpy at 298.15 K (Hartree): -448.956791
Free energy at 298.15 K (Hartree): -448.998344
Heat capacity at 298.15 K (cal/mol K): 27.869
Atomization energy at 0 K (kcal/mol): -1366.3380966
Atomization energy at 298.15 K (kcal/mol): -1372.955179005
Atomization enthalpy at 298.15 K (kcal/mol): -1380.065483484
Atomization free energy at 298.15 K (kcal/mol): -1276.508928232