Molecule SMILES: Cc1c(nc([nH]1)C#N)O
Rotational constants A, B, C (GHz): 3.65131, 1.1366, 0.8715
Dipole moment mu (Debye): 4.712
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1238.3668
Zero-point vibrational energy (Hartree): 0.10187
Internal energy at 0 K (Hartree): -432.929231
Internal energy at 298.15 K (Hartree): -432.920929
Enthalpy at 298.15 K (Hartree): -432.919985
Free energy at 298.15 K (Hartree): -432.962383
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1492.1185105961
Atomization energy at 298.15 K (kcal/mol): -1499.351806839
Atomization enthalpy at 298.15 K (kcal/mol): -1507.055734832
Atomization free energy at 298.15 K (kcal/mol): -1396.16987446