Molecule SMILES: NC(=N)C(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.40872, 1.33543, 0.96556
Dipole moment mu (Debye): 3.7884
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1173.1971
Zero-point vibrational energy (Hartree): 0.099462
Internal energy at 0 K (Hartree): -470.022521
Internal energy at 298.15 K (Hartree): -470.013279
Enthalpy at 298.15 K (Hartree): -470.012334
Free energy at 298.15 K (Hartree): -470.057185
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -1413.982972443
Atomization energy at 298.15 K (kcal/mol): -1420.625782717
Atomization enthalpy at 298.15 K (kcal/mol): -1428.329083201
Atomization free energy at 298.15 K (kcal/mol): -1318.727106243