Molecule SMILES: NC(=O)NCC(O)CO
Rotational constants A, B, C (GHz): 4.671, 0.64296, 0.58276
Dipole moment mu (Debye): 2.8656
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1837.3692
Zero-point vibrational energy (Hartree): 0.158715
Internal energy at 0 K (Hartree): -493.512035
Internal energy at 298.15 K (Hartree): -493.501737
Enthalpy at 298.15 K (Hartree): -493.500793
Free energy at 298.15 K (Hartree): -493.548359
Heat capacity at 298.15 K (cal/mol K): 37.062
Atomization energy at 0 K (kcal/mol): -1732.4004918221
Atomization energy at 298.15 K (kcal/mol): -1742.823416312
Atomization enthalpy at 298.15 K (kcal/mol): -1753.49232433
Atomization free energy at 298.15 K (kcal/mol): -1604.810969379