Molecule SMILES: CC1OC11CC2COC12
Rotational constants A, B, C (GHz): 3.29799, 1.22979, 1.19388
Dipole moment mu (Debye): 1.8737
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1140.9337
Zero-point vibrational energy (Hartree): 0.158488
Internal energy at 0 K (Hartree): -422.971858
Internal energy at 298.15 K (Hartree): -422.963695
Enthalpy at 298.15 K (Hartree): -422.962751
Free energy at 298.15 K (Hartree): -423.004827
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1827.6613780941
Atomization energy at 298.15 K (kcal/mol): -1839.4259168261
Atomization enthalpy at 298.15 K (kcal/mol): -1850.094824844
Atomization free energy at 298.15 K (kcal/mol): -1698.8388004661