Molecule SMILES: CC1C(O)C(O)C2CN12
Rotational constants A, B, C (GHz): 2.5033, 1.66552, 1.26884
Dipole moment mu (Debye): 2.6569
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1056.9853
Zero-point vibrational energy (Hartree): 0.171867
Internal energy at 0 K (Hartree): -440.261369
Internal energy at 298.15 K (Hartree): -440.252921
Enthalpy at 298.15 K (Hartree): -440.251977
Free energy at 298.15 K (Hartree): -440.293827
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -1860.3853449351
Atomization energy at 298.15 K (kcal/mol): -1872.858968837
Atomization enthalpy at 298.15 K (kcal/mol): -1884.12087286
Atomization free energy at 298.15 K (kcal/mol): -1724.248522403