Molecule SMILES: CC1C=CC2OCC1O2
Rotational constants A, B, C (GHz): 2.97757, 1.6554, 1.42728
Dipole moment mu (Debye): 1.8429
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 987.5439
Zero-point vibrational energy (Hartree): 0.16177
Internal energy at 0 K (Hartree): -423.038553
Internal energy at 298.15 K (Hartree): -423.031239
Enthalpy at 298.15 K (Hartree): -423.030295
Free energy at 298.15 K (Hartree): -423.070039
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1869.513090849
Atomization energy at 298.15 K (kcal/mol): -1881.8103847221
Atomization enthalpy at 298.15 K (kcal/mol): -1892.4792927401
Atomization free energy at 298.15 K (kcal/mol): -1739.7599173741