Molecule SMILES: CC1C2OC2C2OC12
Rotational constants A, B, C (GHz): 3.12364, 2.62582, 1.85838
Dipole moment mu (Debye): 3.106
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 754.582
Zero-point vibrational energy (Hartree): 0.130986
Internal energy at 0 K (Hartree): -383.702823
Internal energy at 298.15 K (Hartree): -383.696309
Enthalpy at 298.15 K (Hartree): -383.695365
Free energy at 298.15 K (Hartree): -383.733236
Heat capacity at 298.15 K (cal/mol K): 25.604
Atomization energy at 0 K (kcal/mol): -1563.0301651411
Atomization energy at 298.15 K (kcal/mol): -1573.163180473
Atomization enthalpy at 298.15 K (kcal/mol): -1582.053727985
Atomization free energy at 298.15 K (kcal/mol): -1455.101754686