Molecule SMILES: CC(=O)C(O)CNC=O
Rotational constants A, B, C (GHz): 3.14602, 0.85956, 0.7065
Dipole moment mu (Debye): 1.2881
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1543.0569
Zero-point vibrational energy (Hartree): 0.145204
Internal energy at 0 K (Hartree): -476.268253
Internal energy at 298.15 K (Hartree): -476.258135
Enthalpy at 298.15 K (Hartree): -476.257191
Free energy at 298.15 K (Hartree): -476.304909
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1728.3718840421
Atomization energy at 298.15 K (kcal/mol): -1738.019834917
Atomization enthalpy at 298.15 K (kcal/mol): -1748.09574693
Atomization free energy at 298.15 K (kcal/mol): -1607.984282392