Molecule SMILES: CC(=NC)NC(=O)CO
Rotational constants A, B, C (GHz): 4.71022, 0.73907, 0.64647
Dipole moment mu (Debye): 2.8489
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1712.917
Zero-point vibrational energy (Hartree): 0.156844
Internal energy at 0 K (Hartree): -456.380802
Internal energy at 298.15 K (Hartree): -456.3702
Enthalpy at 298.15 K (Hartree): -456.369256
Free energy at 298.15 K (Hartree): -456.417658
Heat capacity at 298.15 K (cal/mol K): 36.479
Atomization energy at 0 K (kcal/mol): -1786.726455988
Atomization energy at 298.15 K (kcal/mol): -1796.959245251
Atomization enthalpy at 298.15 K (kcal/mol): -1807.628153269
Atomization free energy at 298.15 K (kcal/mol): -1659.726792005