Molecule SMILES: OCCNC(=O)OC=N
Rotational constants A, B, C (GHz): 4.19629, 0.6935, 0.61379
Dipole moment mu (Debye): 3.2891
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1760.018
Zero-point vibrational energy (Hartree): 0.134938
Internal energy at 0 K (Hartree): -492.317841
Internal energy at 298.15 K (Hartree): -492.307896
Enthalpy at 298.15 K (Hartree): -492.306951
Free energy at 298.15 K (Hartree): -492.354589
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1610.88462899
Atomization energy at 298.15 K (kcal/mol): -1619.751958669
Atomization enthalpy at 298.15 K (kcal/mol): -1629.234247168
Atomization free energy at 298.15 K (kcal/mol): -1496.932132135