Molecule SMILES: c1cc(=O)[nH]cc1C#N
Rotational constants A, B, C (GHz): 5.61856, 1.02187, 0.86462
Dipole moment mu (Debye): 1.7568
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1212.105
Zero-point vibrational energy (Hartree): 0.092287
Internal energy at 0 K (Hartree): -415.696533
Internal energy at 298.15 K (Hartree): -415.689528
Enthalpy at 298.15 K (Hartree): -415.688584
Free energy at 298.15 K (Hartree): -415.728217
Heat capacity at 298.15 K (cal/mol K): 26.294
Atomization energy at 0 K (kcal/mol): -1495.045212572
Atomization energy at 298.15 K (kcal/mol): -1502.204462753
Atomization enthalpy at 298.15 K (kcal/mol): -1509.315394741
Atomization free energy at 298.15 K (kcal/mol): -1405.168981029