Molecule SMILES: CC(NC=O)C(O)CO
Rotational constants A, B, C (GHz): 3.38091, 0.78097, 0.75562
Dipole moment mu (Debye): 3.2392
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1564.0222
Zero-point vibrational energy (Hartree): 0.169273
Internal energy at 0 K (Hartree): -477.441932
Internal energy at 298.15 K (Hartree): -477.431475
Enthalpy at 298.15 K (Hartree): -477.430531
Free energy at 298.15 K (Hartree): -477.478189
Heat capacity at 298.15 K (cal/mol K): 37.438
Atomization energy at 0 K (kcal/mol): -1837.0143997391
Atomization energy at 298.15 K (kcal/mol): -1848.226730551
Atomization enthalpy at 298.15 K (kcal/mol): -1859.488634574
Atomization free energy at 298.15 K (kcal/mol): -1703.005460226