Molecule SMILES: CC(O)C(NC=O)C=O
Rotational constants A, B, C (GHz): 1.73058, 1.51161, 0.90215
Dipole moment mu (Debye): 0.9896
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1283.6335
Zero-point vibrational energy (Hartree): 0.144976
Internal energy at 0 K (Hartree): -476.254803
Internal energy at 298.15 K (Hartree): -476.2448
Enthalpy at 298.15 K (Hartree): -476.243856
Free energy at 298.15 K (Hartree): -476.290323
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -1719.931887992
Atomization energy at 298.15 K (kcal/mol): -1729.6520024021
Atomization enthalpy at 298.15 K (kcal/mol): -1739.7279144151
Atomization free energy at 298.15 K (kcal/mol): -1598.831436118