Molecule SMILES: C1C2CC11OCOC1C2
Rotational constants A, B, C (GHz): 3.20872, 1.78059, 1.45813
Dipole moment mu (Debye): 1.134
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 940.1728
Zero-point vibrational energy (Hartree): 0.162639
Internal energy at 0 K (Hartree): -423.002937
Internal energy at 298.15 K (Hartree): -422.996302
Enthalpy at 298.15 K (Hartree): -422.995358
Free energy at 298.15 K (Hartree): -423.033834
Heat capacity at 298.15 K (cal/mol K): 27.616
Atomization energy at 0 K (kcal/mol): -1847.163730305
Atomization energy at 298.15 K (kcal/mol): -1859.887102789
Atomization enthalpy at 298.15 K (kcal/mol): -1870.5560108071
Atomization free energy at 298.15 K (kcal/mol): -1717.040954029