Molecule SMILES: CC(C)OC(C)C1CC1
Rotational constants A, B, C (GHz): 2.67903, 0.93162, 0.79248
Dipole moment mu (Debye): 0.9021
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1607.0491
Zero-point vibrational energy (Hartree): 0.225988
Internal energy at 0 K (Hartree): -389.483701
Internal energy at 298.15 K (Hartree): -389.472581
Enthalpy at 298.15 K (Hartree): -389.471637
Free energy at 298.15 K (Hartree): -389.52072
Heat capacity at 298.15 K (cal/mol K): 40.883
Atomization energy at 0 K (kcal/mol): -2284.495460202
Atomization energy at 298.15 K (kcal/mol): -2299.736398794
Atomization enthalpy at 298.15 K (kcal/mol): -2313.963282842
Atomization free energy at 298.15 K (kcal/mol): -2118.35743238