Molecule SMILES: COC(=O)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.89823, 0.86762, 0.74051
Dipole moment mu (Debye): 4.6258
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1438.806
Zero-point vibrational energy (Hartree): 0.09895
Internal energy at 0 K (Hartree): -511.029432
Internal energy at 298.15 K (Hartree): -511.020153
Enthalpy at 298.15 K (Hartree): -511.019209
Free energy at 298.15 K (Hartree): -511.064713
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1442.5189442181
Atomization energy at 298.15 K (kcal/mol): -1449.138536659
Atomization enthalpy at 298.15 K (kcal/mol): -1456.842464652
Atomization free energy at 298.15 K (kcal/mol): -1347.7544175651