Molecule SMILES: C(C(=N)N(C=O)C=O)O
Rotational constants A, B, C (GHz): 2.96216, 1.01616, 0.84611
Dipole moment mu (Debye): 3.7269
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1321.417
Zero-point vibrational energy (Hartree): 0.109405
Internal energy at 0 K (Hartree): -491.095187
Internal energy at 298.15 K (Hartree): -491.085547
Enthalpy at 298.15 K (Hartree): -491.084602
Free energy at 298.15 K (Hartree): -491.130778
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1471.509860018
Atomization energy at 298.15 K (kcal/mol): -1478.791474454
Atomization enthalpy at 298.15 K (kcal/mol): -1487.087770943
Atomization free energy at 298.15 K (kcal/mol): -1370.202297022