Molecule SMILES: OCC1C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.45275, 1.2813, 1.12797
Dipole moment mu (Debye): 0.56
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1126.4308
Zero-point vibrational energy (Hartree): 0.160761
Internal energy at 0 K (Hartree): -423.000725
Internal energy at 298.15 K (Hartree): -422.992903
Enthalpy at 298.15 K (Hartree): -422.991959
Free energy at 298.15 K (Hartree): -423.033063
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1845.7756803971
Atomization energy at 298.15 K (kcal/mol): -1857.7541996981
Atomization enthalpy at 298.15 K (kcal/mol): -1868.423107716
Atomization free energy at 298.15 K (kcal/mol): -1716.5571445901