Molecule SMILES: CC(=O)NCC(O)CO
Rotational constants A, B, C (GHz): 4.14708, 0.65887, 0.5988
Dipole moment mu (Debye): 3.4193
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1846.7535
Zero-point vibrational energy (Hartree): 0.168848
Internal energy at 0 K (Hartree): -477.450652
Internal energy at 298.15 K (Hartree): -477.439811
Enthalpy at 298.15 K (Hartree): -477.438867
Free energy at 298.15 K (Hartree): -477.488927
Heat capacity at 298.15 K (cal/mol K): 37.665
Atomization energy at 0 K (kcal/mol): -1842.486278219
Atomization energy at 298.15 K (kcal/mol): -1853.4576455751
Atomization enthalpy at 298.15 K (kcal/mol): -1864.719549598
Atomization free energy at 298.15 K (kcal/mol): -1709.743651868