Molecule SMILES: C1C(=O)OC(=N1)C=O
Rotational constants A, B, C (GHz): 6.50771, 1.36652, 1.13731
Dipole moment mu (Debye): 0.7636
Isotropic polarizability alpha (Bohr^3): 53.54
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 935.5491
Zero-point vibrational energy (Hartree): 0.071329
Internal energy at 0 K (Hartree): -434.582126
Internal energy at 298.15 K (Hartree): -434.575484
Enthalpy at 298.15 K (Hartree): -434.57454
Free energy at 298.15 K (Hartree): -434.613476
Heat capacity at 298.15 K (cal/mol K): 22.996
Atomization energy at 0 K (kcal/mol): -1202.6969270891
Atomization energy at 298.15 K (kcal/mol): -1208.3056025311
Atomization enthalpy at 298.15 K (kcal/mol): -1214.2311700181
Atomization free energy at 298.15 K (kcal/mol): -1128.219766406