Molecule SMILES: CC1C2OC(CO)C12
Rotational constants A, B, C (GHz): 3.58837, 1.5735, 1.3869
Dipole moment mu (Debye): 2.4744
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 961.4569
Zero-point vibrational energy (Hartree): 0.153647
Internal energy at 0 K (Hartree): -384.888069
Internal energy at 298.15 K (Hartree): -384.880195
Enthalpy at 298.15 K (Hartree): -384.879251
Free energy at 298.15 K (Hartree): -384.920299
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -1678.931077441
Atomization energy at 298.15 K (kcal/mol): -1689.987786021
Atomization enthalpy at 298.15 K (kcal/mol): -1700.064325543
Atomization free energy at 298.15 K (kcal/mol): -1558.771889067