Molecule SMILES: CNC=NC(C=O)C#N
Rotational constants A, B, C (GHz): 2.82722, 0.93485, 0.74378
Dipole moment mu (Debye): 5.8449
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1487.2949
Zero-point vibrational energy (Hartree): 0.121499
Internal energy at 0 K (Hartree): -434.07982
Internal energy at 298.15 K (Hartree): -434.069419
Enthalpy at 298.15 K (Hartree): -434.068475
Free energy at 298.15 K (Hartree): -434.11717
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1586.271843483
Atomization energy at 298.15 K (kcal/mol): -1593.965103823
Atomization enthalpy at 298.15 K (kcal/mol): -1602.855023826
Atomization free energy at 298.15 K (kcal/mol): -1479.586528357