Molecule SMILES: C1C(=O)C(N1)(C=O)C=O
Rotational constants A, B, C (GHz): 1.88951, 1.74808, 1.2931
Dipole moment mu (Debye): 2.6041
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1019.3934
Zero-point vibrational energy (Hartree): 0.098032
Internal energy at 0 K (Hartree): -473.824757
Internal energy at 298.15 K (Hartree): -473.816262
Enthalpy at 298.15 K (Hartree): -473.815318
Free energy at 298.15 K (Hartree): -473.858437
Heat capacity at 298.15 K (cal/mol K): 29.589
Atomization energy at 0 K (kcal/mol): -1450.759392406
Atomization energy at 298.15 K (kcal/mol): -1457.8715794121
Atomization enthalpy at 298.15 K (kcal/mol): -1465.575507405
Atomization free energy at 298.15 K (kcal/mol): -1355.246247516