Molecule SMILES: OCC1C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.69235, 1.39161, 1.33153
Dipole moment mu (Debye): 1.5715
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1065.1972
Zero-point vibrational energy (Hartree): 0.160709
Internal energy at 0 K (Hartree): -422.999378
Internal energy at 298.15 K (Hartree): -422.991521
Enthalpy at 298.15 K (Hartree): -422.990577
Free energy at 298.15 K (Hartree): -423.031987
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1844.930425774
Atomization energy at 298.15 K (kcal/mol): -1856.8869822601
Atomization enthalpy at 298.15 K (kcal/mol): -1867.555890278
Atomization free energy at 298.15 K (kcal/mol): -1715.881944906