Molecule SMILES: C1OC11CC2COC12
Rotational constants A, B, C (GHz): 4.44378, 1.8247, 1.56977
Dipole moment mu (Debye): 1.9049
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 831.7857
Zero-point vibrational energy (Hartree): 0.130707
Internal energy at 0 K (Hartree): -383.674808
Internal energy at 298.15 K (Hartree): -383.668186
Enthalpy at 298.15 K (Hartree): -383.667242
Free energy at 298.15 K (Hartree): -383.705799
Heat capacity at 298.15 K (cal/mol K): 25.415
Atomization energy at 0 K (kcal/mol): -1545.450500506
Atomization energy at 298.15 K (kcal/mol): -1555.5157448661
Atomization enthalpy at 298.15 K (kcal/mol): -1564.406292378
Atomization free energy at 298.15 K (kcal/mol): -1437.884790253