Molecule SMILES: CC(=O)NC(CO)CO
Rotational constants A, B, C (GHz): 2.43018, 1.02155, 0.90716
Dipole moment mu (Debye): 2.3368
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1397.5066
Zero-point vibrational energy (Hartree): 0.169492
Internal energy at 0 K (Hartree): -477.451928
Internal energy at 298.15 K (Hartree): -477.441294
Enthalpy at 298.15 K (Hartree): -477.44035
Free energy at 298.15 K (Hartree): -477.488637
Heat capacity at 298.15 K (cal/mol K): 37.332
Atomization energy at 0 K (kcal/mol): -1843.2869797031
Atomization energy at 298.15 K (kcal/mol): -1854.3882414221
Atomization enthalpy at 298.15 K (kcal/mol): -1865.6501454451
Atomization free energy at 298.15 K (kcal/mol): -1709.561674258