Molecule SMILES: CC(O)C(O)CNC=O
Rotational constants A, B, C (GHz): 2.07416, 1.32881, 1.07456
Dipole moment mu (Debye): 4.1156
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1220.0243
Zero-point vibrational energy (Hartree): 0.17056
Internal energy at 0 K (Hartree): -477.447392
Internal energy at 298.15 K (Hartree): -477.437513
Enthalpy at 298.15 K (Hartree): -477.436569
Free energy at 298.15 K (Hartree): -477.481913
Heat capacity at 298.15 K (cal/mol K): 36.621
Atomization energy at 0 K (kcal/mol): -1840.4405988791
Atomization energy at 298.15 K (kcal/mol): -1852.0156298931
Atomization enthalpy at 298.15 K (kcal/mol): -1863.2775339161
Atomization free energy at 298.15 K (kcal/mol): -1705.342303742