Molecule SMILES: COC12CC1CC1OC21
Rotational constants A, B, C (GHz): 3.12251, 1.43309, 1.22874
Dipole moment mu (Debye): 0.7768
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1080.7587
Zero-point vibrational energy (Hartree): 0.159296
Internal energy at 0 K (Hartree): -422.987177
Internal energy at 298.15 K (Hartree): -422.979286
Enthalpy at 298.15 K (Hartree): -422.978341
Free energy at 298.15 K (Hartree): -423.019373
Heat capacity at 298.15 K (cal/mol K): 31.03
Atomization energy at 0 K (kcal/mol): -1837.274188465
Atomization energy at 298.15 K (kcal/mol): -1849.2094096451
Atomization enthalpy at 298.15 K (kcal/mol): -1859.877690154
Atomization free energy at 298.15 K (kcal/mol): -1707.9665463801