Molecule SMILES: CC1CC(O)C(O)C1C
Rotational constants A, B, C (GHz): 2.35402, 1.36279, 1.10966
Dipole moment mu (Debye): 2.347
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1225.2087
Zero-point vibrational energy (Hartree): 0.205904
Internal energy at 0 K (Hartree): -425.442789
Internal energy at 298.15 K (Hartree): -425.433071
Enthalpy at 298.15 K (Hartree): -425.432127
Free energy at 298.15 K (Hartree): -425.476806
Heat capacity at 298.15 K (cal/mol K): 37.829
Atomization energy at 0 K (kcal/mol): -2122.4895791451
Atomization energy at 298.15 K (kcal/mol): -2136.832552358
Atomization enthalpy at 298.15 K (kcal/mol): -2149.873444396
Atomization free energy at 298.15 K (kcal/mol): -1967.582707405