Molecule SMILES: OC1C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.60869, 2.48999, 1.99006
Dipole moment mu (Debye): 0.7877
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 715.9691
Zero-point vibrational energy (Hartree): 0.132813
Internal energy at 0 K (Hartree): -383.68629
Internal energy at 298.15 K (Hartree): -383.680438
Enthalpy at 298.15 K (Hartree): -383.679494
Free energy at 298.15 K (Hartree): -383.715876
Heat capacity at 298.15 K (cal/mol K): 24.428
Atomization energy at 0 K (kcal/mol): -1552.655558844
Atomization energy at 298.15 K (kcal/mol): -1563.203985134
Atomization enthalpy at 298.15 K (kcal/mol): -1572.094532646
Atomization free energy at 298.15 K (kcal/mol): -1444.2081984461