Molecule SMILES: c1c(c(c([nH]1)O)C#N)O
Rotational constants A, B, C (GHz): 2.02856, 1.91506, 0.98509
Dipole moment mu (Debye): 4.0012
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1083.839
Zero-point vibrational energy (Hartree): 0.089888
Internal energy at 0 K (Hartree): -452.793911
Internal energy at 298.15 K (Hartree): -452.785686
Enthalpy at 298.15 K (Hartree): -452.784741
Free energy at 298.15 K (Hartree): -452.826599
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1419.474931211
Atomization energy at 298.15 K (kcal/mol): -1425.8679929031
Atomization enthalpy at 298.15 K (kcal/mol): -1432.978297382
Atomization free energy at 298.15 K (kcal/mol): -1329.972695032