Molecule SMILES: NC(=O)C(O)CCO
Rotational constants A, B, C (GHz): 3.91754, 1.04518, 0.89284
Dipole moment mu (Debye): 3.1249
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1261.4556
Zero-point vibrational energy (Hartree): 0.140515
Internal energy at 0 K (Hartree): -438.163888
Internal energy at 298.15 K (Hartree): -438.154366
Enthalpy at 298.15 K (Hartree): -438.153422
Free energy at 298.15 K (Hartree): -438.198736
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1566.729958205
Atomization energy at 298.15 K (kcal/mol): -1575.862724191
Atomization enthalpy at 298.15 K (kcal/mol): -1585.346267708
Atomization free energy at 298.15 K (kcal/mol): -1454.334938688