Molecule SMILES: NC(=O)CC(O)CO
Rotational constants A, B, C (GHz): 3.30052, 1.22371, 0.9388
Dipole moment mu (Debye): 3.9023
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1190.8864
Zero-point vibrational energy (Hartree): 0.141041
Internal energy at 0 K (Hartree): -438.162444
Internal energy at 298.15 K (Hartree): -438.153239
Enthalpy at 298.15 K (Hartree): -438.152295
Free energy at 298.15 K (Hartree): -438.196831
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1565.823835209
Atomization energy at 298.15 K (kcal/mol): -1575.155521548
Atomization enthalpy at 298.15 K (kcal/mol): -1584.639065065
Atomization free energy at 298.15 K (kcal/mol): -1453.139534043