Molecule SMILES: C1C(C(=O)N1)(C=O)C=O
Rotational constants A, B, C (GHz): 1.89517, 1.67312, 1.30216
Dipole moment mu (Debye): 4.4818
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1025.5602
Zero-point vibrational energy (Hartree): 0.098568
Internal energy at 0 K (Hartree): -473.851486
Internal energy at 298.15 K (Hartree): -473.842763
Enthalpy at 298.15 K (Hartree): -473.841819
Free energy at 298.15 K (Hartree): -473.885742
Heat capacity at 298.15 K (cal/mol K): 29.794
Atomization energy at 0 K (kcal/mol): -1467.5320804671
Atomization energy at 298.15 K (kcal/mol): -1474.501195421
Atomization enthalpy at 298.15 K (kcal/mol): -1482.205123414
Atomization free energy at 298.15 K (kcal/mol): -1372.380380761