Molecule SMILES: Cc1c([nH]c(n1)C#N)O
Rotational constants A, B, C (GHz): 3.62745, 1.13673, 0.87019
Dipole moment mu (Debye): 6.2183
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1240.9312
Zero-point vibrational energy (Hartree): 0.101203
Internal energy at 0 K (Hartree): -432.922428
Internal energy at 298.15 K (Hartree): -432.913838
Enthalpy at 298.15 K (Hartree): -432.912894
Free energy at 298.15 K (Hartree): -432.956874
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1487.8495668691
Atomization energy at 298.15 K (kcal/mol): -1494.90214052
Atomization enthalpy at 298.15 K (kcal/mol): -1502.606068513
Atomization free energy at 298.15 K (kcal/mol): -1392.7129273791