Molecule SMILES: C(=O)N(C=O)C(=N)C#N
Rotational constants A, B, C (GHz): 2.69828, 1.2908, 0.92157
Dipole moment mu (Debye): 2.4422
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): -0.1005
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1158.1336
Zero-point vibrational energy (Hartree): 0.07548
Internal energy at 0 K (Hartree): -468.830374
Internal energy at 298.15 K (Hartree): -468.821769
Enthalpy at 298.15 K (Hartree): -468.820825
Free energy at 298.15 K (Hartree): -468.864603
Heat capacity at 298.15 K (cal/mol K): 28.878
Atomization energy at 0 K (kcal/mol): -1293.751620534
Atomization energy at 298.15 K (kcal/mol): -1299.017048553
Atomization enthalpy at 298.15 K (kcal/mol): -1305.534984536
Atomization free energy at 298.15 K (kcal/mol): -1211.593749691