Molecule SMILES: CC1=CC2(COC2)OC1
Rotational constants A, B, C (GHz): 3.96859, 1.0866, 0.98617
Dipole moment mu (Debye): 3.1025
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1261.2219
Zero-point vibrational energy (Hartree): 0.158622
Internal energy at 0 K (Hartree): -423.013729
Internal energy at 298.15 K (Hartree): -423.005205
Enthalpy at 298.15 K (Hartree): -423.004261
Free energy at 298.15 K (Hartree): -423.047302
Heat capacity at 298.15 K (cal/mol K): 31.551
Atomization energy at 0 K (kcal/mol): -1853.9358074331
Atomization energy at 298.15 K (kcal/mol): -1865.4738154161
Atomization enthalpy at 298.15 K (kcal/mol): -1876.142723434
Atomization free energy at 298.15 K (kcal/mol): -1725.4922452411