Molecule SMILES: C1OC11CCC2COC12
Rotational constants A, B, C (GHz): 3.01986, 1.5617, 1.26103
Dipole moment mu (Debye): 1.5123
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1038.312
Zero-point vibrational energy (Hartree): 0.160751
Internal energy at 0 K (Hartree): -422.999335
Internal energy at 298.15 K (Hartree): -422.99188
Enthalpy at 298.15 K (Hartree): -422.990936
Free energy at 298.15 K (Hartree): -423.031363
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -1844.903442887
Atomization energy at 298.15 K (kcal/mol): -1857.112257991
Atomization enthalpy at 298.15 K (kcal/mol): -1867.781166009
Atomization free energy at 298.15 K (kcal/mol): -1715.49037929