Molecule SMILES: c1cc([nH]c1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.70239, 1.23348, 0.92523
Dipole moment mu (Debye): 5.4679
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1151.8345
Zero-point vibrational energy (Hartree): 0.091224
Internal energy at 0 K (Hartree): -415.675486
Internal energy at 298.15 K (Hartree): -415.668099
Enthalpy at 298.15 K (Hartree): -415.667155
Free energy at 298.15 K (Hartree): -415.707876
Heat capacity at 298.15 K (cal/mol K): 26.797
Atomization energy at 0 K (kcal/mol): -1481.838030649
Atomization energy at 298.15 K (kcal/mol): -1488.757572392
Atomization enthalpy at 298.15 K (kcal/mol): -1495.86850438
Atomization free energy at 298.15 K (kcal/mol): -1392.40482046