Molecule SMILES: CCNC(=O)C(O)CO
Rotational constants A, B, C (GHz): 2.18495, 1.12165, 0.82452
Dipole moment mu (Debye): 3.4428
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1442.0338
Zero-point vibrational energy (Hartree): 0.169802
Internal energy at 0 K (Hartree): -477.455874
Internal energy at 298.15 K (Hartree): -477.445507
Enthalpy at 298.15 K (Hartree): -477.444562
Free energy at 298.15 K (Hartree): -477.492562
Heat capacity at 298.15 K (cal/mol K): 37.014
Atomization energy at 0 K (kcal/mol): -1845.763130217
Atomization energy at 298.15 K (kcal/mol): -1857.031936839
Atomization enthalpy at 298.15 K (kcal/mol): -1868.293213353
Atomization free energy at 298.15 K (kcal/mol): -1712.024647083