Molecule SMILES: CC1OC2C3CC1OC23
Rotational constants A, B, C (GHz): 2.92577, 1.79346, 1.62853
Dipole moment mu (Debye): 1.2299
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 925.9324
Zero-point vibrational energy (Hartree): 0.161704
Internal energy at 0 K (Hartree): -423.01911
Internal energy at 298.15 K (Hartree): -423.012123
Enthalpy at 298.15 K (Hartree): -423.011178
Free energy at 298.15 K (Hartree): -423.05026
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1857.3124333621
Atomization energy at 298.15 K (kcal/mol): -1869.814922678
Atomization enthalpy at 298.15 K (kcal/mol): -1880.483203187
Atomization free energy at 298.15 K (kcal/mol): -1727.3484168631