Molecule SMILES: OC1C2CC3OC1CC23
Rotational constants A, B, C (GHz): 2.52856, 2.07493, 1.77002
Dipole moment mu (Debye): 2.0032
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 877.5449
Zero-point vibrational energy (Hartree): 0.163218
Internal energy at 0 K (Hartree): -423.025269
Internal energy at 298.15 K (Hartree): -423.01885
Enthalpy at 298.15 K (Hartree): -423.017905
Free energy at 298.15 K (Hartree): -423.055627
Heat capacity at 298.15 K (cal/mol K): 27.894
Atomization energy at 0 K (kcal/mol): -1861.177261293
Atomization energy at 298.15 K (kcal/mol): -1874.0361757211
Atomization enthalpy at 298.15 K (kcal/mol): -1884.70445623
Atomization free energy at 298.15 K (kcal/mol): -1730.716257666