Molecule SMILES: Cc1nc(c(o1)C#N)O
Rotational constants A, B, C (GHz): 2.88366, 1.35587, 0.92756
Dipole moment mu (Debye): 5.4381
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1170.437
Zero-point vibrational energy (Hartree): 0.089441
Internal energy at 0 K (Hartree): -452.803084
Internal energy at 298.15 K (Hartree): -452.795072
Enthalpy at 298.15 K (Hartree): -452.794128
Free energy at 298.15 K (Hartree): -452.836129
Heat capacity at 298.15 K (cal/mol K): 28.417
Atomization energy at 0 K (kcal/mol): -1425.2310712681
Atomization energy at 298.15 K (kcal/mol): -1431.757792377
Atomization enthalpy at 298.15 K (kcal/mol): -1438.868724365
Atomization free energy at 298.15 K (kcal/mol): -1335.952855802