Molecule SMILES: CC1CC23OC(C2O)C13
Rotational constants A, B, C (GHz): 2.89714, 1.44341, 1.29192
Dipole moment mu (Debye): 2.4451
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1065.3649
Zero-point vibrational energy (Hartree): 0.158277
Internal energy at 0 K (Hartree): -422.87525
Internal energy at 298.15 K (Hartree): -422.867345
Enthalpy at 298.15 K (Hartree): -422.866401
Free energy at 298.15 K (Hartree): -422.907143
Heat capacity at 298.15 K (cal/mol K): 32.058
Atomization energy at 0 K (kcal/mol): -1767.0389886221
Atomization energy at 298.15 K (kcal/mol): -1778.965424676
Atomization enthalpy at 298.15 K (kcal/mol): -1789.634332694
Atomization free energy at 298.15 K (kcal/mol): -1637.54121131