Molecule SMILES: OC(CC#N)(C=O)C#N
Rotational constants A, B, C (GHz): 2.48605, 1.25614, 1.00569
Dipole moment mu (Debye): 5.2764
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.3196
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1148.0355
Zero-point vibrational energy (Hartree): 0.086265
Internal energy at 0 K (Hartree): -452.761177
Internal energy at 298.15 K (Hartree): -452.752102
Enthalpy at 298.15 K (Hartree): -452.751158
Free energy at 298.15 K (Hartree): -452.79563
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1398.934051605
Atomization energy at 298.15 K (kcal/mol): -1404.793730647
Atomization enthalpy at 298.15 K (kcal/mol): -1411.904662635
Atomization free energy at 298.15 K (kcal/mol): -1310.539368811