Molecule SMILES: NC(=O)OCC(O)CO
Rotational constants A, B, C (GHz): 4.44962, 0.7927, 0.73416
Dipole moment mu (Debye): 4.3738
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1525.541
Zero-point vibrational energy (Hartree): 0.146775
Internal energy at 0 K (Hartree): -513.397813
Internal energy at 298.15 K (Hartree): -513.387977
Enthalpy at 298.15 K (Hartree): -513.387032
Free energy at 298.15 K (Hartree): -513.433287
Heat capacity at 298.15 K (cal/mol K): 35.437
Atomization energy at 0 K (kcal/mol): -1672.9960973191
Atomization energy at 298.15 K (kcal/mol): -1682.820378223
Atomization enthalpy at 298.15 K (kcal/mol): -1692.895662727
Atomization free energy at 298.15 K (kcal/mol): -1551.610756359