Molecule SMILES: C1CN(C=N1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.44096, 1.25324, 0.92925
Dipole moment mu (Debye): 3.6359
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1165.325
Zero-point vibrational energy (Hartree): 0.102414
Internal energy at 0 K (Hartree): -432.910127
Internal energy at 298.15 K (Hartree): -432.902207
Enthalpy at 298.15 K (Hartree): -432.901263
Free energy at 298.15 K (Hartree): -432.943477
Heat capacity at 298.15 K (cal/mol K): 27.481
Atomization energy at 0 K (kcal/mol): -1480.13057866
Atomization energy at 298.15 K (kcal/mol): -1487.603583341
Atomization enthalpy at 298.15 K (kcal/mol): -1495.307511334
Atomization free energy at 298.15 K (kcal/mol): -1384.306189306