Molecule SMILES: OC1C2C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.08894, 2.03545, 1.76452
Dipole moment mu (Debye): 0.6921
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 824.9458
Zero-point vibrational energy (Hartree): 0.139163
Internal energy at 0 K (Hartree): -421.79105
Internal energy at 298.15 K (Hartree): -421.785054
Enthalpy at 298.15 K (Hartree): -421.78411
Free energy at 298.15 K (Hartree): -421.821052
Heat capacity at 298.15 K (cal/mol K): 25.966
Atomization energy at 0 K (kcal/mol): -1714.5453507361
Atomization energy at 298.15 K (kcal/mol): -1725.8925959831
Atomization enthalpy at 298.15 K (kcal/mol): -1735.375511991
Atomization free energy at 298.15 K (kcal/mol): -1597.2319156771