Molecule SMILES: CC1=CC2OCC(C1)O2
Rotational constants A, B, C (GHz): 3.09933, 1.49727, 1.3285
Dipole moment mu (Debye): 2.1469
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1041.8921
Zero-point vibrational energy (Hartree): 0.161411
Internal energy at 0 K (Hartree): -423.044326
Internal energy at 298.15 K (Hartree): -423.036882
Enthalpy at 298.15 K (Hartree): -423.035938
Free energy at 298.15 K (Hartree): -423.076054
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1873.1357003061
Atomization energy at 298.15 K (kcal/mol): -1885.351418009
Atomization enthalpy at 298.15 K (kcal/mol): -1896.020326027
Atomization free energy at 298.15 K (kcal/mol): -1743.534384009