Molecule SMILES: CN1C2C(C#N)C1C2=O
Rotational constants A, B, C (GHz): 3.4551, 1.28706, 1.06239
Dipole moment mu (Debye): 2.2439
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1097.6155
Zero-point vibrational energy (Hartree): 0.111857
Internal energy at 0 K (Hartree): -416.753867
Internal energy at 298.15 K (Hartree): -416.745972
Enthalpy at 298.15 K (Hartree): -416.745028
Free energy at 298.15 K (Hartree): -416.786321
Heat capacity at 298.15 K (cal/mol K): 29.247
Atomization energy at 0 K (kcal/mol): -1530.680193664
Atomization energy at 298.15 K (kcal/mol): -1539.058066323
Atomization enthalpy at 298.15 K (kcal/mol): -1547.354990321
Atomization free energy at 298.15 K (kcal/mol): -1427.916182279