Molecule SMILES: CNC(=O)CC(O)CO
Rotational constants A, B, C (GHz): 3.44745, 0.78253, 0.67038
Dipole moment mu (Debye): 3.0842
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1669.0376
Zero-point vibrational energy (Hartree): 0.169497
Internal energy at 0 K (Hartree): -477.449367
Internal energy at 298.15 K (Hartree): -477.438767
Enthalpy at 298.15 K (Hartree): -477.437823
Free energy at 298.15 K (Hartree): -477.485934
Heat capacity at 298.15 K (cal/mol K): 37.344
Atomization energy at 0 K (kcal/mol): -1841.679929154
Atomization energy at 298.15 K (kcal/mol): -1852.802526179
Atomization enthalpy at 298.15 K (kcal/mol): -1864.064430202
Atomization free energy at 298.15 K (kcal/mol): -1707.865517431