Molecule SMILES: CN1C2COC(CO)C12
Rotational constants A, B, C (GHz): 2.8117, 1.30297, 1.15781
Dipole moment mu (Debye): 1.7851
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1149.2543
Zero-point vibrational energy (Hartree): 0.171802
Internal energy at 0 K (Hartree): -440.246984
Internal energy at 298.15 K (Hartree): -440.23843
Enthalpy at 298.15 K (Hartree): -440.237486
Free energy at 298.15 K (Hartree): -440.280009
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -1851.35862797
Atomization energy at 298.15 K (kcal/mol): -1863.765735918
Atomization enthalpy at 298.15 K (kcal/mol): -1875.027639941
Atomization free energy at 298.15 K (kcal/mol): -1715.577603041