Molecule SMILES: c1cc([nH]c1C=O)C#N
Rotational constants A, B, C (GHz): 6.05752, 0.89792, 0.782
Dipole moment mu (Debye): 0.8325
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1324.4523
Zero-point vibrational energy (Hartree): 0.090801
Internal energy at 0 K (Hartree): -415.675917
Internal energy at 298.15 K (Hartree): -415.668418
Enthalpy at 298.15 K (Hartree): -415.667474
Free energy at 298.15 K (Hartree): -415.708284
Heat capacity at 298.15 K (cal/mol K): 27.084
Atomization energy at 0 K (kcal/mol): -1482.1084870281
Atomization energy at 298.15 K (kcal/mol): -1488.957747763
Atomization enthalpy at 298.15 K (kcal/mol): -1496.0686797511
Atomization free energy at 298.15 K (kcal/mol): -1392.660844132