Molecule SMILES: OC12CC1(O)C1OC1C2
Rotational constants A, B, C (GHz): 2.49524, 1.84238, 1.4478
Dipole moment mu (Debye): 1.3293
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 941.2294
Zero-point vibrational energy (Hartree): 0.135527
Internal energy at 0 K (Hartree): -458.929385
Internal energy at 298.15 K (Hartree): -458.921723
Enthalpy at 298.15 K (Hartree): -458.920779
Free energy at 298.15 K (Hartree): -458.960985
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1664.6759554881
Atomization energy at 298.15 K (kcal/mol): -1674.977143232
Atomization enthalpy at 298.15 K (kcal/mol): -1684.46005924
Atomization free energy at 298.15 K (kcal/mol): -1548.109256139