Molecule SMILES: c1c[nH]cc(c1=O)C#N
Rotational constants A, B, C (GHz): 3.01639, 1.51149, 1.00693
Dipole moment mu (Debye): 9.2374
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1071.1408
Zero-point vibrational energy (Hartree): 0.092196
Internal energy at 0 K (Hartree): -415.680189
Internal energy at 298.15 K (Hartree): -415.67306
Enthalpy at 298.15 K (Hartree): -415.672115
Free energy at 298.15 K (Hartree): -415.71197
Heat capacity at 298.15 K (cal/mol K): 26.682
Atomization energy at 0 K (kcal/mol): -1484.789205476
Atomization energy at 298.15 K (kcal/mol): -1491.8706445411
Atomization enthalpy at 298.15 K (kcal/mol): -1498.98094902
Atomization free energy at 298.15 K (kcal/mol): -1394.973842306