Molecule SMILES: CN=C(C#N)OCC#N
Rotational constants A, B, C (GHz): 3.34719, 0.86635, 0.69413
Dipole moment mu (Debye): 4.5285
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.3031
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1511.5822
Zero-point vibrational energy (Hartree): 0.099052
Internal energy at 0 K (Hartree): -432.875358
Internal energy at 298.15 K (Hartree): -432.865989
Enthalpy at 298.15 K (Hartree): -432.865045
Free energy at 298.15 K (Hartree): -432.910664
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1458.312718239
Atomization energy at 298.15 K (kcal/mol): -1464.876462379
Atomization enthalpy at 298.15 K (kcal/mol): -1472.580390372
Atomization free energy at 298.15 K (kcal/mol): -1363.715736489