Molecule SMILES: C(=O)C(=N)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.42427, 1.4134, 0.97522
Dipole moment mu (Debye): 4.0265
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.1098
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1133.3189
Zero-point vibrational energy (Hartree): 0.086575
Internal energy at 0 K (Hartree): -489.911799
Internal energy at 298.15 K (Hartree): -489.903094
Enthalpy at 298.15 K (Hartree): -489.902149
Free energy at 298.15 K (Hartree): -489.946058
Heat capacity at 298.15 K (cal/mol K): 29.434
Atomization energy at 0 K (kcal/mol): -1356.77485944
Atomization energy at 298.15 K (kcal/mol): -1362.866089303
Atomization enthalpy at 298.15 K (kcal/mol): -1369.976393782
Atomization free energy at 298.15 K (kcal/mol): -1268.002416228