Molecule SMILES: CC(C)C1CCOCC1
Rotational constants A, B, C (GHz): 3.01012, 1.03401, 0.81858
Dipole moment mu (Debye): 1.3404
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1492.1054
Zero-point vibrational energy (Hartree): 0.230067
Internal energy at 0 K (Hartree): -389.511622
Internal energy at 298.15 K (Hartree): -389.501965
Enthalpy at 298.15 K (Hartree): -389.501021
Free energy at 298.15 K (Hartree): -389.546037
Heat capacity at 298.15 K (cal/mol K): 37.428
Atomization energy at 0 K (kcal/mol): -2302.0161389911
Atomization energy at 298.15 K (kcal/mol): -2318.1751232501
Atomization enthalpy at 298.15 K (kcal/mol): -2332.402007298
Atomization free energy at 298.15 K (kcal/mol): -2134.2440777331