Molecule SMILES: CC(O)C(CO)NC=O
Rotational constants A, B, C (GHz): 1.98434, 1.34774, 0.95786
Dipole moment mu (Debye): 1.5333
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1281.7724
Zero-point vibrational energy (Hartree): 0.170165
Internal energy at 0 K (Hartree): -477.44783
Internal energy at 298.15 K (Hartree): -477.437793
Enthalpy at 298.15 K (Hartree): -477.436849
Free energy at 298.15 K (Hartree): -477.483026
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -1840.7154478211
Atomization energy at 298.15 K (kcal/mol): -1852.1913324131
Atomization enthalpy at 298.15 K (kcal/mol): -1863.4532364361
Atomization free energy at 298.15 K (kcal/mol): -1706.0407212591