Molecule SMILES: CC1C2OCC2=CC1=O
Rotational constants A, B, C (GHz): 3.07912, 1.52699, 1.15775
Dipole moment mu (Debye): 2.7173
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1050.1052
Zero-point vibrational energy (Hartree): 0.136283
Internal energy at 0 K (Hartree): -421.81599
Internal energy at 298.15 K (Hartree): -421.808242
Enthalpy at 298.15 K (Hartree): -421.807298
Free energy at 298.15 K (Hartree): -421.848316
Heat capacity at 298.15 K (cal/mol K): 29.412
Atomization energy at 0 K (kcal/mol): -1730.1954251961
Atomization energy at 298.15 K (kcal/mol): -1740.443274675
Atomization enthalpy at 298.15 K (kcal/mol): -1749.926190683
Atomization free energy at 298.15 K (kcal/mol): -1614.340321053