Molecule SMILES: CC1OC2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.13771, 2.05946, 1.4472
Dipole moment mu (Debye): 2.2356
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 976.1969
Zero-point vibrational energy (Hartree): 0.160684
Internal energy at 0 K (Hartree): -460.166834
Internal energy at 298.15 K (Hartree): -460.159019
Enthalpy at 298.15 K (Hartree): -460.158075
Free energy at 298.15 K (Hartree): -460.19885
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1813.3347201151
Atomization energy at 298.15 K (kcal/mol): -1825.3170044701
Atomization enthalpy at 298.15 K (kcal/mol): -1835.985912488
Atomization free energy at 298.15 K (kcal/mol): -1683.6581027381