Molecule SMILES: OC1=COC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.26802, 1.4827, 1.01995
Dipole moment mu (Debye): 3.7341
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1045.1265
Zero-point vibrational energy (Hartree): 0.076898
Internal energy at 0 K (Hartree): -509.794969
Internal energy at 298.15 K (Hartree): -509.787456
Enthalpy at 298.15 K (Hartree): -509.786512
Free energy at 298.15 K (Hartree): -509.827554
Heat capacity at 298.15 K (cal/mol K): 27.364
Atomization energy at 0 K (kcal/mol): -1295.733921465
Atomization energy at 298.15 K (kcal/mol): -1301.684589312
Atomization enthalpy at 298.15 K (kcal/mol): -1308.202525295
Atomization free energy at 298.15 K (kcal/mol): -1212.6485923201