Molecule SMILES: CC(=O)C(O)CC(N)=O
Rotational constants A, B, C (GHz): 3.11228, 0.94889, 0.76101
Dipole moment mu (Debye): 2.0236
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1448.798
Zero-point vibrational energy (Hartree): 0.145286
Internal energy at 0 K (Hartree): -476.281394
Internal energy at 298.15 K (Hartree): -476.271377
Enthalpy at 298.15 K (Hartree): -476.270433
Free energy at 298.15 K (Hartree): -476.317411
Heat capacity at 298.15 K (cal/mol K): 35.715
Atomization energy at 0 K (kcal/mol): -1736.6179798111
Atomization energy at 298.15 K (kcal/mol): -1746.329309095
Atomization enthalpy at 298.15 K (kcal/mol): -1756.405221108
Atomization free energy at 298.15 K (kcal/mol): -1615.8293999101