Molecule SMILES: Cc1c(nc(o1)C#N)O
Rotational constants A, B, C (GHz): 3.61072, 1.17201, 0.88972
Dipole moment mu (Debye): 4.3495
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1205.8245
Zero-point vibrational energy (Hartree): 0.08902
Internal energy at 0 K (Hartree): -452.793621
Internal energy at 298.15 K (Hartree): -452.785542
Enthalpy at 298.15 K (Hartree): -452.784598
Free energy at 298.15 K (Hartree): -452.826516
Heat capacity at 298.15 K (cal/mol K): 28.683
Atomization energy at 0 K (kcal/mol): -1419.292953601
Atomization energy at 298.15 K (kcal/mol): -1425.777631607
Atomization enthalpy at 298.15 K (kcal/mol): -1432.888563595
Atomization free energy at 298.15 K (kcal/mol): -1329.920611785