Molecule SMILES: C1C=CC2OCOCC12
Rotational constants A, B, C (GHz): 3.35292, 1.49652, 1.09566
Dipole moment mu (Debye): 1.9333
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1090.754
Zero-point vibrational energy (Hartree): 0.162707
Internal energy at 0 K (Hartree): -423.0277
Internal energy at 298.15 K (Hartree): -423.020784
Enthalpy at 298.15 K (Hartree): -423.019839
Free energy at 298.15 K (Hartree): -423.058794
Heat capacity at 298.15 K (cal/mol K): 28.441
Atomization energy at 0 K (kcal/mol): -1862.7027356721
Atomization energy at 298.15 K (kcal/mol): -1875.249778127
Atomization enthalpy at 298.15 K (kcal/mol): -1885.918058636
Atomization free energy at 298.15 K (kcal/mol): -1732.703578669