Molecule SMILES: c1c(nc(cn1)O)C#N
Rotational constants A, B, C (GHz): 3.511, 1.29156, 0.94422
Dipole moment mu (Debye): 3.2333
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1115.58
Zero-point vibrational energy (Hartree): 0.079867
Internal energy at 0 K (Hartree): -431.733851
Internal energy at 298.15 K (Hartree): -431.72701
Enthalpy at 298.15 K (Hartree): -431.726066
Free energy at 298.15 K (Hartree): -431.765366
Heat capacity at 298.15 K (cal/mol K): 25.444
Atomization energy at 0 K (kcal/mol): -1369.85842209
Atomization energy at 298.15 K (kcal/mol): -1376.2314034941
Atomization enthalpy at 298.15 K (kcal/mol): -1382.749339477
Atomization free energy at 298.15 K (kcal/mol): -1286.253515493