Molecule SMILES: C1OC2C11CC22COC12
Rotational constants A, B, C (GHz): 3.1067, 1.84898, 1.51037
Dipole moment mu (Debye): 0.4816
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 894.416
Zero-point vibrational energy (Hartree): 0.138194
Internal energy at 0 K (Hartree): -421.768427
Internal energy at 298.15 K (Hartree): -421.761779
Enthalpy at 298.15 K (Hartree): -421.760835
Free energy at 298.15 K (Hartree): -421.79901
Heat capacity at 298.15 K (cal/mol K): 27.698
Atomization energy at 0 K (kcal/mol): -1700.349214629
Atomization energy at 298.15 K (kcal/mol): -1711.287324008
Atomization enthalpy at 298.15 K (kcal/mol): -1720.770240016
Atomization free energy at 298.15 K (kcal/mol): -1583.400362299