Molecule SMILES: CC(O)(C#N)C(=O)C#N
Rotational constants A, B, C (GHz): 2.10532, 1.43773, 1.23129
Dipole moment mu (Debye): 2.8151
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.3106
LUMO energy (Hartree): -0.1184
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1063.1547
Zero-point vibrational energy (Hartree): 0.085615
Internal energy at 0 K (Hartree): -452.760794
Internal energy at 298.15 K (Hartree): -452.751302
Enthalpy at 298.15 K (Hartree): -452.750358
Free energy at 298.15 K (Hartree): -452.795768
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -1398.693715658
Atomization energy at 298.15 K (kcal/mol): -1404.291723447
Atomization enthalpy at 298.15 K (kcal/mol): -1411.402655435
Atomization free energy at 298.15 K (kcal/mol): -1310.625965053