Molecule SMILES: C1OC11CC2COC1O2
Rotational constants A, B, C (GHz): 3.34542, 1.5696, 1.46159
Dipole moment mu (Debye): 2.5032
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 941.2468
Zero-point vibrational energy (Hartree): 0.137796
Internal energy at 0 K (Hartree): -458.942236
Internal energy at 298.15 K (Hartree): -458.93552
Enthalpy at 298.15 K (Hartree): -458.934576
Free energy at 298.15 K (Hartree): -458.973337
Heat capacity at 298.15 K (cal/mol K): 27.004
Atomization energy at 0 K (kcal/mol): -1672.7400736471
Atomization energy at 298.15 K (kcal/mol): -1683.6348849051
Atomization enthalpy at 298.15 K (kcal/mol): -1693.117800913
Atomization free energy at 298.15 K (kcal/mol): -1555.8602473071