Molecule SMILES: C(C(=O)N(C=N)C=O)O
Rotational constants A, B, C (GHz): 3.12296, 1.07173, 0.80639
Dipole moment mu (Debye): 1.1926
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1324.7844
Zero-point vibrational energy (Hartree): 0.110457
Internal energy at 0 K (Hartree): -491.11054
Internal energy at 298.15 K (Hartree): -491.101199
Enthalpy at 298.15 K (Hartree): -491.100254
Free energy at 298.15 K (Hartree): -491.145745
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1481.1440056951
Atomization energy at 298.15 K (kcal/mol): -1488.613245322
Atomization enthalpy at 298.15 K (kcal/mol): -1496.909541811
Atomization free energy at 298.15 K (kcal/mol): -1379.594224225