Molecule SMILES: CCOC1C2CC1OC2
Rotational constants A, B, C (GHz): 4.41213, 0.92864, 0.90855
Dipole moment mu (Debye): 1.1245
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1398.2715
Zero-point vibrational energy (Hartree): 0.18307
Internal energy at 0 K (Hartree): -424.192999
Internal energy at 298.15 K (Hartree): -424.184521
Enthalpy at 298.15 K (Hartree): -424.183577
Free energy at 298.15 K (Hartree): -424.226697
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1966.0867259491
Atomization energy at 298.15 K (kcal/mol): -1979.4307048341
Atomization enthalpy at 298.15 K (kcal/mol): -1991.285604862
Atomization free energy at 298.15 K (kcal/mol): -1824.35064061