Molecule SMILES: NC(=O)C(=O)C(O)CO
Rotational constants A, B, C (GHz): 2.1088, 1.46825, 0.91417
Dipole moment mu (Debye): 4.7614
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0906
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1216.7472
Zero-point vibrational energy (Hartree): 0.122575
Internal energy at 0 K (Hartree): -512.198685
Internal energy at 298.15 K (Hartree): -512.189272
Enthalpy at 298.15 K (Hartree): -512.188328
Free energy at 298.15 K (Hartree): -512.23337
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -1548.384105081
Atomization energy at 298.15 K (kcal/mol): -1556.696716804
Atomization enthalpy at 298.15 K (kcal/mol): -1565.586636807
Atomization free energy at 298.15 K (kcal/mol): -1439.874621292