Molecule SMILES: c1[nH]c(=O)nc(n1)C#N
Rotational constants A, B, C (GHz): 3.76508, 1.30165, 0.96725
Dipole moment mu (Debye): 6.4671
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2955
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1078.9762
Zero-point vibrational energy (Hartree): 0.068357
Internal energy at 0 K (Hartree): -447.793497
Internal energy at 298.15 K (Hartree): -447.786705
Enthalpy at 298.15 K (Hartree): -447.785761
Free energy at 298.15 K (Hartree): -447.825226
Heat capacity at 298.15 K (cal/mol K): 24.337
Atomization energy at 0 K (kcal/mol): -1258.68265256
Atomization energy at 298.15 K (kcal/mol): -1264.197201652
Atomization enthalpy at 298.15 K (kcal/mol): -1270.12214163
Atomization free energy at 298.15 K (kcal/mol): -1181.589406856