Molecule SMILES: CC12OC1C1=CCOC21
Rotational constants A, B, C (GHz): 3.63182, 1.4876, 1.22146
Dipole moment mu (Debye): 1.9264
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1034.9962
Zero-point vibrational energy (Hartree): 0.13528
Internal energy at 0 K (Hartree): -421.754482
Internal energy at 298.15 K (Hartree): -421.746944
Enthalpy at 298.15 K (Hartree): -421.746
Free energy at 298.15 K (Hartree): -421.786328
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1691.5986016241
Atomization energy at 298.15 K (kcal/mol): -1701.978227993
Atomization enthalpy at 298.15 K (kcal/mol): -1711.461144001
Atomization free energy at 298.15 K (kcal/mol): -1575.4422931611