Molecule SMILES: C(C=O)OC(=N)NC=O
Rotational constants A, B, C (GHz): 7.1678, 0.6245, 0.57653
Dipole moment mu (Debye): 3.6079
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1771.4296
Zero-point vibrational energy (Hartree): 0.109587
Internal energy at 0 K (Hartree): -491.105402
Internal energy at 298.15 K (Hartree): -491.095721
Enthalpy at 298.15 K (Hartree): -491.094777
Free energy at 298.15 K (Hartree): -491.142513
Heat capacity at 298.15 K (cal/mol K): 31.674
Atomization energy at 0 K (kcal/mol): -1477.9198644531
Atomization energy at 298.15 K (kcal/mol): -1485.17575102
Atomization enthalpy at 298.15 K (kcal/mol): -1493.472675018
Atomization free energy at 298.15 K (kcal/mol): -1377.566115137