Molecule SMILES: OCCC(=N)OC=O
Rotational constants A, B, C (GHz): 6.60555, 0.83455, 0.75879
Dipole moment mu (Debye): 2.7578
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1402.6713
Zero-point vibrational energy (Hartree): 0.11643
Internal energy at 0 K (Hartree): -436.953847
Internal energy at 298.15 K (Hartree): -436.944944
Enthalpy at 298.15 K (Hartree): -436.943999
Free energy at 298.15 K (Hartree): -436.988434
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1435.26996025
Atomization energy at 298.15 K (kcal/mol): -1443.0140488191
Atomization enthalpy at 298.15 K (kcal/mol): -1451.3109728171
Atomization free energy at 298.15 K (kcal/mol): -1336.082122656