Molecule SMILES: C(C(=O)C(=O)N)OC=O
Rotational constants A, B, C (GHz): 4.55807, 0.8212, 0.71669
Dipole moment mu (Debye): 4.5795
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1460.9833
Zero-point vibrational energy (Hartree): 0.098294
Internal energy at 0 K (Hartree): -511.019984
Internal energy at 298.15 K (Hartree): -511.010702
Enthalpy at 298.15 K (Hartree): -511.009758
Free energy at 298.15 K (Hartree): -511.055374
Heat capacity at 298.15 K (cal/mol K): 31.532
Atomization energy at 0 K (kcal/mol): -1436.5902391861
Atomization energy at 298.15 K (kcal/mol): -1443.2079491
Atomization enthalpy at 298.15 K (kcal/mol): -1450.911877093
Atomization free energy at 298.15 K (kcal/mol): -1341.894111014