Molecule SMILES: CN(CC=O)C(=N)C#N
Rotational constants A, B, C (GHz): 3.60677, 0.91579, 0.78776
Dipole moment mu (Debye): 1.4803
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1392.0158
Zero-point vibrational energy (Hartree): 0.12195
Internal energy at 0 K (Hartree): -434.077258
Internal energy at 298.15 K (Hartree): -434.067289
Enthalpy at 298.15 K (Hartree): -434.066345
Free energy at 298.15 K (Hartree): -434.114121
Heat capacity at 298.15 K (cal/mol K): 33.138
Atomization energy at 0 K (kcal/mol): -1584.664165425
Atomization energy at 298.15 K (kcal/mol): -1592.628509653
Atomization enthalpy at 298.15 K (kcal/mol): -1601.518429656
Atomization free energy at 298.15 K (kcal/mol): -1477.673253416