Molecule SMILES: CC12CC3OCC3C1O2
Rotational constants A, B, C (GHz): 3.61217, 1.46237, 1.27469
Dipole moment mu (Debye): 2.8683
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1041.4151
Zero-point vibrational energy (Hartree): 0.160086
Internal energy at 0 K (Hartree): -423.007298
Internal energy at 298.15 K (Hartree): -422.999749
Enthalpy at 298.15 K (Hartree): -422.998805
Free energy at 298.15 K (Hartree): -423.039054
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1849.9002970541
Atomization energy at 298.15 K (kcal/mol): -1862.050126312
Atomization enthalpy at 298.15 K (kcal/mol): -1872.71903433
Atomization free energy at 298.15 K (kcal/mol): -1720.3165510091