Molecule SMILES: c1c([nH]c(=O)o1)CC#N
Rotational constants A, B, C (GHz): 3.9664, 1.01096, 0.8546
Dipole moment mu (Debye): 4.6599
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1253.0303
Zero-point vibrational energy (Hartree): 0.089981
Internal energy at 0 K (Hartree): -452.808933
Internal energy at 298.15 K (Hartree): -452.801177
Enthalpy at 298.15 K (Hartree): -452.800233
Free energy at 298.15 K (Hartree): -452.842223
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1428.9013714091
Atomization energy at 298.15 K (kcal/mol): -1435.5887348221
Atomization enthalpy at 298.15 K (kcal/mol): -1442.69966681
Atomization free energy at 298.15 K (kcal/mol): -1339.776895648