Molecule SMILES: C1C2OC3(CC4OC34)C12
Rotational constants A, B, C (GHz): 4.17333, 1.32877, 1.30128
Dipole moment mu (Debye): 3.3337
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1014.4661
Zero-point vibrational energy (Hartree): 0.135568
Internal energy at 0 K (Hartree): -421.733955
Internal energy at 298.15 K (Hartree): -421.726998
Enthalpy at 298.15 K (Hartree): -421.726054
Free energy at 298.15 K (Hartree): -421.765288
Heat capacity at 298.15 K (cal/mol K): 28.05
Atomization energy at 0 K (kcal/mol): -1678.7177243811
Atomization energy at 298.15 K (kcal/mol): -1689.461933479
Atomization enthalpy at 298.15 K (kcal/mol): -1698.944849487
Atomization free energy at 298.15 K (kcal/mol): -1562.239503801