Molecule SMILES: CC1=C(C=O)C(O)CN1
Rotational constants A, B, C (GHz): 2.19189, 1.62108, 0.97867
Dipole moment mu (Debye): 5.5863
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1188.8011
Zero-point vibrational energy (Hartree): 0.147681
Internal energy at 0 K (Hartree): -439.119943
Internal energy at 298.15 K (Hartree): -439.110929
Enthalpy at 298.15 K (Hartree): -439.109985
Free energy at 298.15 K (Hartree): -439.153908
Heat capacity at 298.15 K (cal/mol K): 32.968
Atomization energy at 0 K (kcal/mol): -1771.9818770151
Atomization energy at 298.15 K (kcal/mol): -1782.323225335
Atomization enthalpy at 298.15 K (kcal/mol): -1792.399137348
Atomization free energy at 298.15 K (kcal/mol): -1650.161672318