Molecule SMILES: C1C(=O)N(C(=O)O1)C=O
Rotational constants A, B, C (GHz): 2.37943, 1.86062, 1.0511
Dipole moment mu (Debye): 3.9131
Isotropic polarizability alpha (Bohr^3): 57.04
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1015.4423
Zero-point vibrational energy (Hartree): 0.077364
Internal energy at 0 K (Hartree): -509.852071
Internal energy at 298.15 K (Hartree): -509.84463
Enthalpy at 298.15 K (Hartree): -509.843686
Free energy at 298.15 K (Hartree): -509.884631
Heat capacity at 298.15 K (cal/mol K): 25.893
Atomization energy at 0 K (kcal/mol): -1331.5659403831
Atomization energy at 298.15 K (kcal/mol): -1337.561788878
Atomization enthalpy at 298.15 K (kcal/mol): -1344.079724861
Atomization free energy at 298.15 K (kcal/mol): -1248.464923513