Molecule SMILES: CC1CC(O)C2CC1O2
Rotational constants A, B, C (GHz): 2.12805, 1.88979, 1.42815
Dipole moment mu (Debye): 2.4839
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1029.6185
Zero-point vibrational energy (Hartree): 0.184673
Internal energy at 0 K (Hartree): -424.22214
Internal energy at 298.15 K (Hartree): -424.214176
Enthalpy at 298.15 K (Hartree): -424.213232
Free energy at 298.15 K (Hartree): -424.254216
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1984.3729657181
Atomization energy at 298.15 K (kcal/mol): -1998.039484229
Atomization enthalpy at 298.15 K (kcal/mol): -2009.894384257
Atomization free energy at 298.15 K (kcal/mol): -1841.619060781