Molecule SMILES: c1c(c(c[nH]1)O)C#N
Rotational constants A, B, C (GHz): 3.67881, 1.93855, 1.26956
Dipole moment mu (Debye): 5.2472
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 862.3359
Zero-point vibrational energy (Hartree): 0.08588
Internal energy at 0 K (Hartree): -377.572055
Internal energy at 298.15 K (Hartree): -377.565273
Enthalpy at 298.15 K (Hartree): -377.564329
Free energy at 298.15 K (Hartree): -377.60296
Heat capacity at 298.15 K (cal/mol K): 25.324
Atomization energy at 0 K (kcal/mol): -1320.782198218
Atomization energy at 298.15 K (kcal/mol): -1327.192202653
Atomization enthalpy at 298.15 K (kcal/mol): -1333.710766145
Atomization free energy at 298.15 K (kcal/mol): -1239.544255569