Molecule SMILES: CC(O)C(=O)CC(N)=O
Rotational constants A, B, C (GHz): 2.34194, 1.25915, 1.02307
Dipole moment mu (Debye): 3.8184
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1227.4799
Zero-point vibrational energy (Hartree): 0.1458
Internal energy at 0 K (Hartree): -476.280188
Internal energy at 298.15 K (Hartree): -476.27033
Enthalpy at 298.15 K (Hartree): -476.269386
Free energy at 298.15 K (Hartree): -476.315644
Heat capacity at 298.15 K (cal/mol K): 35.62
Atomization energy at 0 K (kcal/mol): -1735.8612039571
Atomization energy at 298.15 K (kcal/mol): -1745.6723071721
Atomization enthalpy at 298.15 K (kcal/mol): -1755.7482191851
Atomization free energy at 298.15 K (kcal/mol): -1614.7205915071