Molecule SMILES: C(C#N)OC(=O)NC=N
Rotational constants A, B, C (GHz): 5.09757, 0.73589, 0.71299
Dipole moment mu (Debye): 4.8445
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1537.2413
Zero-point vibrational energy (Hartree): 0.100406
Internal energy at 0 K (Hartree): -470.04356
Internal energy at 298.15 K (Hartree): -470.034477
Enthalpy at 298.15 K (Hartree): -470.033533
Free energy at 298.15 K (Hartree): -470.079653
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -1427.185134294
Atomization energy at 298.15 K (kcal/mol): -1433.927718499
Atomization enthalpy at 298.15 K (kcal/mol): -1441.631646492
Atomization free energy at 298.15 K (kcal/mol): -1332.825978455