Molecule SMILES: OC12CC3CC(C1)OC23
Rotational constants A, B, C (GHz): 2.81485, 1.88384, 1.62374
Dipole moment mu (Debye): 2.4591
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 906.62
Zero-point vibrational energy (Hartree): 0.162266
Internal energy at 0 K (Hartree): -423.033886
Internal energy at 298.15 K (Hartree): -423.027141
Enthalpy at 298.15 K (Hartree): -423.026197
Free energy at 298.15 K (Hartree): -423.064494
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1866.5845063461
Atomization energy at 298.15 K (kcal/mol): -1879.2388528401
Atomization enthalpy at 298.15 K (kcal/mol): -1889.907760858
Atomization free energy at 298.15 K (kcal/mol): -1736.2803799691