Molecule SMILES: CN1C2C(O)C(O)C12C
Rotational constants A, B, C (GHz): 2.19719, 1.54979, 1.39542
Dipole moment mu (Debye): 1.1462
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1077.8007
Zero-point vibrational energy (Hartree): 0.169052
Internal energy at 0 K (Hartree): -440.23024
Internal energy at 298.15 K (Hartree): -440.220615
Enthalpy at 298.15 K (Hartree): -440.21967
Free energy at 298.15 K (Hartree): -440.264023
Heat capacity at 298.15 K (cal/mol K): 36.176
Atomization energy at 0 K (kcal/mol): -1840.851617274
Atomization energy at 298.15 K (kcal/mol): -1852.586663083
Atomization enthalpy at 298.15 K (kcal/mol): -1863.847939597
Atomization free energy at 298.15 K (kcal/mol): -1705.546244167