Molecule SMILES: C(C(CO)(C(=O)N)O)O
Rotational constants A, B, C (GHz): 2.19902, 1.4969, 1.08242
Dipole moment mu (Debye): 2.1952
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1138.2696
Zero-point vibrational energy (Hartree): 0.147361
Internal energy at 0 K (Hartree): -513.388471
Internal energy at 298.15 K (Hartree): -513.379099
Enthalpy at 298.15 K (Hartree): -513.378155
Free energy at 298.15 K (Hartree): -513.422329
Heat capacity at 298.15 K (cal/mol K): 35.546
Atomization energy at 0 K (kcal/mol): -1667.133908241
Atomization energy at 298.15 K (kcal/mol): -1677.249353321
Atomization enthalpy at 298.15 K (kcal/mol): -1687.325265334
Atomization free energy at 298.15 K (kcal/mol): -1544.734512737