Molecule SMILES: OC1CC=CC2CC1O2
Rotational constants A, B, C (GHz): 2.34052, 1.93304, 1.4579
Dipole moment mu (Debye): 2.6162
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 970.2031
Zero-point vibrational energy (Hartree): 0.161996
Internal energy at 0 K (Hartree): -423.012149
Internal energy at 298.15 K (Hartree): -423.00489
Enthalpy at 298.15 K (Hartree): -423.003945
Free energy at 298.15 K (Hartree): -423.043507
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1852.9443432131
Atomization energy at 298.15 K (kcal/mol): -1865.2761500811
Atomization enthalpy at 298.15 K (kcal/mol): -1875.94443059
Atomization free energy at 298.15 K (kcal/mol): -1723.1108485861