Molecule SMILES: CC(=N)OC(CO)CO
Rotational constants A, B, C (GHz): 2.39058, 1.06579, 0.95959
Dipole moment mu (Debye): 2.4456
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1353.4581
Zero-point vibrational energy (Hartree): 0.169335
Internal energy at 0 K (Hartree): -477.420351
Internal energy at 298.15 K (Hartree): -477.410146
Enthalpy at 298.15 K (Hartree): -477.409202
Free energy at 298.15 K (Hartree): -477.456037
Heat capacity at 298.15 K (cal/mol K): 36.737
Atomization energy at 0 K (kcal/mol): -1823.47212801
Atomization energy at 298.15 K (kcal/mol): -1834.8425910901
Atomization enthalpy at 298.15 K (kcal/mol): -1846.104495113
Atomization free energy at 298.15 K (kcal/mol): -1689.104880858