Molecule SMILES: OC(C#N)C1=CC=CN1
Rotational constants A, B, C (GHz): 3.39973, 1.20611, 0.92532
Dipole moment mu (Debye): 4.3669
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1191.6399
Zero-point vibrational energy (Hartree): 0.114019
Internal energy at 0 K (Hartree): -416.846485
Internal energy at 298.15 K (Hartree): -416.838358
Enthalpy at 298.15 K (Hartree): -416.837414
Free energy at 298.15 K (Hartree): -416.880099
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1588.798822226
Atomization energy at 298.15 K (kcal/mol): -1597.0311127971
Atomization enthalpy at 298.15 K (kcal/mol): -1605.328036795
Atomization free energy at 298.15 K (kcal/mol): -1486.762721281