Molecule SMILES: CC1C(O)C(CO)C1O
Rotational constants A, B, C (GHz): 2.0839, 1.4515, 1.07299
Dipole moment mu (Debye): 3.436
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1205.0452
Zero-point vibrational energy (Hartree): 0.181541
Internal energy at 0 K (Hartree): -461.339684
Internal energy at 298.15 K (Hartree): -461.329703
Enthalpy at 298.15 K (Hartree): -461.328759
Free energy at 298.15 K (Hartree): -461.374168
Heat capacity at 298.15 K (cal/mol K): 37.482
Atomization energy at 0 K (kcal/mol): -1921.4570308511
Atomization energy at 298.15 K (kcal/mol): -1933.8572362001
Atomization enthalpy at 298.15 K (kcal/mol): -1945.712136228
Atomization free energy at 298.15 K (kcal/mol): -1779.958143914