Molecule SMILES: CC(OC=N)(C#N)C#N
Rotational constants A, B, C (GHz): 2.21722, 1.27371, 1.03555
Dipole moment mu (Debye): 4.2089
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.3009
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1181.8294
Zero-point vibrational energy (Hartree): 0.098098
Internal energy at 0 K (Hartree): -432.864814
Internal energy at 298.15 K (Hartree): -432.855421
Enthalpy at 298.15 K (Hartree): -432.854476
Free energy at 298.15 K (Hartree): -432.899479
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1451.6962633431
Atomization energy at 298.15 K (kcal/mol): -1458.244947267
Atomization enthalpy at 298.15 K (kcal/mol): -1465.948247751
Atomization free energy at 298.15 K (kcal/mol): -1356.697048324