Molecule SMILES: c1cnc(c(n1)C#N)O
Rotational constants A, B, C (GHz): 3.09843, 1.59549, 1.05318
Dipole moment mu (Debye): 5.2494
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0866
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1020.1956
Zero-point vibrational energy (Hartree): 0.079929
Internal energy at 0 K (Hartree): -431.733511
Internal energy at 298.15 K (Hartree): -431.726687
Enthalpy at 298.15 K (Hartree): -431.725743
Free energy at 298.15 K (Hartree): -431.765
Heat capacity at 298.15 K (cal/mol K): 25.351
Atomization energy at 0 K (kcal/mol): -1369.64506903
Atomization energy at 298.15 K (kcal/mol): -1376.0287180871
Atomization enthalpy at 298.15 K (kcal/mol): -1382.54665407
Atomization free energy at 298.15 K (kcal/mol): -1286.023847199