Molecule SMILES: C(CNC(=O)CO)CO
Rotational constants A, B, C (GHz): 5.85815, 0.50366, 0.48964
Dipole moment mu (Debye): 3.5645
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 2210.8352
Zero-point vibrational energy (Hartree): 0.168409
Internal energy at 0 K (Hartree): -477.432112
Internal energy at 298.15 K (Hartree): -477.42073
Enthalpy at 298.15 K (Hartree): -477.419786
Free energy at 298.15 K (Hartree): -477.471473
Heat capacity at 298.15 K (cal/mol K): 37.945
Atomization energy at 0 K (kcal/mol): -1830.8522613591
Atomization energy at 298.15 K (kcal/mol): -1841.4841463461
Atomization enthalpy at 298.15 K (kcal/mol): -1852.746050369
Atomization free energy at 298.15 K (kcal/mol): -1698.791109782