Molecule SMILES: CN(C=O)C(CO)CO
Rotational constants A, B, C (GHz): 2.06983, 1.23655, 1.06108
Dipole moment mu (Debye): 4.4225
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1259.1315
Zero-point vibrational energy (Hartree): 0.170095
Internal energy at 0 K (Hartree): -477.429753
Internal energy at 298.15 K (Hartree): -477.419578
Enthalpy at 298.15 K (Hartree): -477.418634
Free energy at 298.15 K (Hartree): -477.465326
Heat capacity at 298.15 K (cal/mol K): 36.37
Atomization energy at 0 K (kcal/mol): -1829.3719676281
Atomization energy at 298.15 K (kcal/mol): -1840.761255978
Atomization enthalpy at 298.15 K (kcal/mol): -1852.023160001
Atomization free energy at 298.15 K (kcal/mol): -1694.933811959