Molecule SMILES: Cc1cc(c([nH]1)O)C#N
Rotational constants A, B, C (GHz): 3.22148, 1.21201, 0.88554
Dipole moment mu (Debye): 5.4437
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1244.2146
Zero-point vibrational energy (Hartree): 0.113442
Internal energy at 0 K (Hartree): -416.87399
Internal energy at 298.15 K (Hartree): -416.8655
Enthalpy at 298.15 K (Hartree): -416.864556
Free energy at 298.15 K (Hartree): -416.907088
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -1606.058457271
Atomization energy at 298.15 K (kcal/mol): -1614.0629620751
Atomization enthalpy at 298.15 K (kcal/mol): -1622.359886073
Atomization free energy at 298.15 K (kcal/mol): -1503.698561682