Molecule SMILES: C1CC1C(CO)(CO)O
Rotational constants A, B, C (GHz): 2.07858, 1.33217, 1.03442
Dipole moment mu (Debye): 1.3322
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1257.0249
Zero-point vibrational energy (Hartree): 0.180968
Internal energy at 0 K (Hartree): -461.33694
Internal energy at 298.15 K (Hartree): -461.326823
Enthalpy at 298.15 K (Hartree): -461.325879
Free energy at 298.15 K (Hartree): -461.371806
Heat capacity at 298.15 K (cal/mol K): 38.085
Atomization energy at 0 K (kcal/mol): -1919.7351461551
Atomization energy at 298.15 K (kcal/mol): -1932.05001028
Atomization enthalpy at 298.15 K (kcal/mol): -1943.904910308
Atomization free energy at 298.15 K (kcal/mol): -1778.475967656