Molecule SMILES: CC1=CCOC2COC12
Rotational constants A, B, C (GHz): 2.25846, 1.92831, 1.13944
Dipole moment mu (Debye): 1.7057
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1089.5385
Zero-point vibrational energy (Hartree): 0.159978
Internal energy at 0 K (Hartree): -423.011942
Internal energy at 298.15 K (Hartree): -423.003896
Enthalpy at 298.15 K (Hartree): -423.002952
Free energy at 298.15 K (Hartree): -423.044671
Heat capacity at 298.15 K (cal/mol K): 30.582
Atomization energy at 0 K (kcal/mol): -1852.81444885
Atomization energy at 298.15 K (kcal/mol): -1864.652406135
Atomization enthalpy at 298.15 K (kcal/mol): -1875.321314153
Atomization free energy at 298.15 K (kcal/mol): -1723.841269062