Molecule SMILES: NC(=N)C(O)(C=O)C#N
Rotational constants A, B, C (GHz): 1.83599, 1.60247, 1.28114
Dipole moment mu (Debye): 4.9265
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1055.4306
Zero-point vibrational energy (Hartree): 0.09874
Internal energy at 0 K (Hartree): -470.019619
Internal energy at 298.15 K (Hartree): -470.010415
Enthalpy at 298.15 K (Hartree): -470.009471
Free energy at 298.15 K (Hartree): -470.054032
Heat capacity at 298.15 K (cal/mol K): 32.979
Atomization energy at 0 K (kcal/mol): -1412.161941325
Atomization energy at 298.15 K (kcal/mol): -1418.828596941
Atomization enthalpy at 298.15 K (kcal/mol): -1426.532524934
Atomization free energy at 298.15 K (kcal/mol): -1316.748570366