Molecule SMILES: CC1CC11OCC2CC12
Rotational constants A, B, C (GHz): 3.20523, 1.29858, 1.22259
Dipole moment mu (Debye): 1.3674
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1149.3508
Zero-point vibrational energy (Hartree): 0.183296
Internal energy at 0 K (Hartree): -387.072858
Internal energy at 298.15 K (Hartree): -387.064651
Enthalpy at 298.15 K (Hartree): -387.063707
Free energy at 298.15 K (Hartree): -387.105312
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -2027.373019943
Atomization energy at 298.15 K (kcal/mol): -2040.8876812761
Atomization enthalpy at 298.15 K (kcal/mol): -2052.742581304
Atomization free energy at 298.15 K (kcal/mol): -1885.1123370801