Molecule SMILES: CC1=CC2OC1CCO2
Rotational constants A, B, C (GHz): 2.71278, 1.66288, 1.50195
Dipole moment mu (Debye): 2.6398
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 986.0742
Zero-point vibrational energy (Hartree): 0.161588
Internal energy at 0 K (Hartree): -423.037124
Internal energy at 298.15 K (Hartree): -423.02974
Enthalpy at 298.15 K (Hartree): -423.028795
Free energy at 298.15 K (Hartree): -423.06864
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1868.6163804881
Atomization energy at 298.15 K (kcal/mol): -1880.869748731
Atomization enthalpy at 298.15 K (kcal/mol): -1891.53802924
Atomization free energy at 298.15 K (kcal/mol): -1738.882032283