Molecule SMILES: c1c(=O)c(non1)C#N
Rotational constants A, B, C (GHz): 3.15578, 1.53986, 1.03489
Dipole moment mu (Debye): 3.3272
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2938
LUMO energy (Hartree): -0.1263
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1004.5067
Zero-point vibrational energy (Hartree): 0.053256
Internal energy at 0 K (Hartree): -467.541082
Internal energy at 298.15 K (Hartree): -467.534161
Enthalpy at 298.15 K (Hartree): -467.533216
Free energy at 298.15 K (Hartree): -467.57293
Heat capacity at 298.15 K (cal/mol K): 24.659
Atomization energy at 0 K (kcal/mol): -1112.56090682
Atomization energy at 298.15 K (kcal/mol): -1117.105954507
Atomization enthalpy at 298.15 K (kcal/mol): -1122.437270971
Atomization free energy at 298.15 K (kcal/mol): -1042.27989882