Molecule SMILES: C(C(=O)NC(=N)C=O)O
Rotational constants A, B, C (GHz): 5.10942, 0.73435, 0.64467
Dipole moment mu (Debye): 6.4723
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1612.9533
Zero-point vibrational energy (Hartree): 0.109501
Internal energy at 0 K (Hartree): -491.095795
Internal energy at 298.15 K (Hartree): -491.085901
Enthalpy at 298.15 K (Hartree): -491.084957
Free energy at 298.15 K (Hartree): -491.133584
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1471.8913854901
Atomization energy at 298.15 K (kcal/mol): -1479.01361264
Atomization enthalpy at 298.15 K (kcal/mol): -1487.310536638
Atomization free energy at 298.15 K (kcal/mol): -1371.963087276