Molecule SMILES: CNC(=O)C(CO)CO
Rotational constants A, B, C (GHz): 2.82847, 0.90614, 0.77626
Dipole moment mu (Debye): 2.1749
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1522.857
Zero-point vibrational energy (Hartree): 0.169537
Internal energy at 0 K (Hartree): -477.443846
Internal energy at 298.15 K (Hartree): -477.432941
Enthalpy at 298.15 K (Hartree): -477.431997
Free energy at 298.15 K (Hartree): -477.481151
Heat capacity at 298.15 K (cal/mol K): 37.663
Atomization energy at 0 K (kcal/mol): -1838.2154519651
Atomization energy at 298.15 K (kcal/mol): -1849.146658745
Atomization enthalpy at 298.15 K (kcal/mol): -1860.408562768
Atomization free energy at 298.15 K (kcal/mol): -1704.8641418841