Molecule SMILES: NC(=O)C(O)C(O)C=O
Rotational constants A, B, C (GHz): 3.04787, 1.11632, 0.85327
Dipole moment mu (Debye): 1.9811
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1270.3902
Zero-point vibrational energy (Hartree): 0.122518
Internal energy at 0 K (Hartree): -512.201583
Internal energy at 298.15 K (Hartree): -512.192451
Enthalpy at 298.15 K (Hartree): -512.191507
Free energy at 298.15 K (Hartree): -512.235871
Heat capacity at 298.15 K (cal/mol K): 33.418
Atomization energy at 0 K (kcal/mol): -1550.2026261631
Atomization energy at 298.15 K (kcal/mol): -1558.691567915
Atomization enthalpy at 298.15 K (kcal/mol): -1567.581487918
Atomization free energy at 298.15 K (kcal/mol): -1441.444021301