Molecule SMILES: C(C(CO)CO)C(=O)N
Rotational constants A, B, C (GHz): 1.94692, 1.02575, 0.75971
Dipole moment mu (Debye): 2.6319
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1523.3745
Zero-point vibrational energy (Hartree): 0.168888
Internal energy at 0 K (Hartree): -477.447283
Internal energy at 298.15 K (Hartree): -477.436276
Enthalpy at 298.15 K (Hartree): -477.435332
Free energy at 298.15 K (Hartree): -477.484618
Heat capacity at 298.15 K (cal/mol K): 38.678
Atomization energy at 0 K (kcal/mol): -1840.3722003981
Atomization energy at 298.15 K (kcal/mol): -1851.2394012601
Atomization enthalpy at 298.15 K (kcal/mol): -1862.501305283
Atomization free energy at 298.15 K (kcal/mol): -1707.0397155871