Molecule SMILES: OC12CC1C1CCOC21
Rotational constants A, B, C (GHz): 3.14658, 1.51089, 1.31044
Dipole moment mu (Debye): 1.341
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1024.7019
Zero-point vibrational energy (Hartree): 0.160775
Internal energy at 0 K (Hartree): -422.991496
Internal energy at 298.15 K (Hartree): -422.983859
Enthalpy at 298.15 K (Hartree): -422.982915
Free energy at 298.15 K (Hartree): -423.023468
Heat capacity at 298.15 K (cal/mol K): 30.417
Atomization energy at 0 K (kcal/mol): -1839.9843998361
Atomization energy at 298.15 K (kcal/mol): -1852.0790083021
Atomization enthalpy at 298.15 K (kcal/mol): -1862.74791632
Atomization free energy at 298.15 K (kcal/mol): -1710.5361957351