Molecule SMILES: C1CC11OC2CC12
Rotational constants A, B, C (GHz): 6.201, 2.37357, 2.1936
Dipole moment mu (Debye): 1.5784
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 651.4974
Zero-point vibrational energy (Hartree): 0.125002
Internal energy at 0 K (Hartree): -308.452306
Internal energy at 298.15 K (Hartree): -308.446418
Enthalpy at 298.15 K (Hartree): -308.445474
Free energy at 298.15 K (Hartree): -308.481637
Heat capacity at 298.15 K (cal/mol K): 23.486
Atomization energy at 0 K (kcal/mol): -1446.352396699
Atomization energy at 298.15 K (kcal/mol): -1455.989679921
Atomization enthalpy at 298.15 K (kcal/mol): -1464.287858937
Atomization free energy at 298.15 K (kcal/mol): -1347.128163583