Molecule SMILES: CC1=CC2OCC2OC1
Rotational constants A, B, C (GHz): 3.43053, 1.33522, 1.05455
Dipole moment mu (Debye): 2.2065
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1166.7342
Zero-point vibrational energy (Hartree): 0.159951
Internal energy at 0 K (Hartree): -423.011529
Internal energy at 298.15 K (Hartree): -423.003514
Enthalpy at 298.15 K (Hartree): -423.00257
Free energy at 298.15 K (Hartree): -423.044201
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1852.5552876331
Atomization energy at 298.15 K (kcal/mol): -1864.412697697
Atomization enthalpy at 298.15 K (kcal/mol): -1875.081605715
Atomization free energy at 298.15 K (kcal/mol): -1723.546339832