Molecule SMILES: C(CO)C(=O)N
Rotational constants A, B, C (GHz): 9.17009, 1.86544, 1.58189
Dipole moment mu (Debye): 2.1536
Isotropic polarizability alpha (Bohr^3): 46.39
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 722.9054
Zero-point vibrational energy (Hartree): 0.106736
Internal energy at 0 K (Hartree): -323.657279
Internal energy at 298.15 K (Hartree): -323.649644
Enthalpy at 298.15 K (Hartree): -323.6487
Free energy at 298.15 K (Hartree): -323.69021
Heat capacity at 298.15 K (cal/mol K): 25.021
Atomization energy at 0 K (kcal/mol): -1193.542825797
Atomization energy at 298.15 K (kcal/mol): -1200.304862781
Atomization enthalpy at 298.15 K (kcal/mol): -1207.417677296
Atomization free energy at 298.15 K (kcal/mol): -1111.826093781