Molecule SMILES: c1c(c([nH]c1O)O)C#N
Rotational constants A, B, C (GHz): 3.27282, 1.22557, 0.89167
Dipole moment mu (Debye): 4.7552
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1179.7589
Zero-point vibrational energy (Hartree): 0.089841
Internal energy at 0 K (Hartree): -452.795056
Internal energy at 298.15 K (Hartree): -452.786863
Enthalpy at 298.15 K (Hartree): -452.785919
Free energy at 298.15 K (Hartree): -452.827692
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1420.193429016
Atomization energy at 298.15 K (kcal/mol): -1426.6065709961
Atomization enthalpy at 298.15 K (kcal/mol): -1433.717502984
Atomization free energy at 298.15 K (kcal/mol): -1330.658562369