Molecule SMILES: Cc1cc(c([nH]1)C#N)O
Rotational constants A, B, C (GHz): 2.96316, 1.26495, 0.89144
Dipole moment mu (Debye): 4.3848
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1236.8414
Zero-point vibrational energy (Hartree): 0.113166
Internal energy at 0 K (Hartree): -416.869903
Internal energy at 298.15 K (Hartree): -416.861223
Enthalpy at 298.15 K (Hartree): -416.860279
Free energy at 298.15 K (Hartree): -416.903699
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1603.4938279881
Atomization energy at 298.15 K (kcal/mol): -1611.379106082
Atomization enthalpy at 298.15 K (kcal/mol): -1619.67603008
Atomization free energy at 298.15 K (kcal/mol): -1501.5719336811