Molecule SMILES: CC(O)CC(=N)NC=O
Rotational constants A, B, C (GHz): 3.52798, 0.87496, 0.72686
Dipole moment mu (Debye): 5.4677
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1539.7628
Zero-point vibrational energy (Hartree): 0.158694
Internal energy at 0 K (Hartree): -456.38352
Internal energy at 298.15 K (Hartree): -456.373764
Enthalpy at 298.15 K (Hartree): -456.37282
Free energy at 298.15 K (Hartree): -456.418547
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -1788.43202545
Atomization energy at 298.15 K (kcal/mol): -1799.1956873271
Atomization enthalpy at 298.15 K (kcal/mol): -1809.864595345
Atomization free energy at 298.15 K (kcal/mol): -1660.2846475061