Molecule SMILES: CC1CC2CCOCC12
Rotational constants A, B, C (GHz): 2.85248, 1.35918, 1.08427
Dipole moment mu (Debye): 1.3641
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1213.7941
Zero-point vibrational energy (Hartree): 0.208722
Internal energy at 0 K (Hartree): -388.289913
Internal energy at 298.15 K (Hartree): -388.281672
Enthalpy at 298.15 K (Hartree): -388.280728
Free energy at 298.15 K (Hartree): -388.322346
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -2163.2343660241
Atomization energy at 298.15 K (kcal/mol): -2178.5047975391
Atomization enthalpy at 298.15 K (kcal/mol): -2191.545689577
Atomization free energy at 298.15 K (kcal/mol): -2007.5895437001