Molecule SMILES: OC12CCC1OC2
Rotational constants A, B, C (GHz): 3.652, 3.26886, 2.285
Dipole moment mu (Debye): 2.4157
Isotropic polarizability alpha (Bohr^3): 56.28
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 628.8657
Zero-point vibrational energy (Hartree): 0.124815
Internal energy at 0 K (Hartree): -345.612787
Internal energy at 298.15 K (Hartree): -345.606231
Enthalpy at 298.15 K (Hartree): -345.605287
Free energy at 298.15 K (Hartree): -345.643243
Heat capacity at 298.15 K (cal/mol K): 24.414
Atomization energy at 0 K (kcal/mol): -1410.3798157651
Atomization energy at 298.15 K (kcal/mol): -1419.597295466
Atomization enthalpy at 298.15 K (kcal/mol): -1427.895474482
Atomization free energy at 298.15 K (kcal/mol): -1311.605506602