Molecule SMILES: CCC1CCC1(C)OC
Rotational constants A, B, C (GHz): 2.68554, 1.01584, 0.93045
Dipole moment mu (Debye): 0.9501
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1470.8144
Zero-point vibrational energy (Hartree): 0.227012
Internal energy at 0 K (Hartree): -389.483558
Internal energy at 298.15 K (Hartree): -389.472839
Enthalpy at 298.15 K (Hartree): -389.471895
Free energy at 298.15 K (Hartree): -389.519008
Heat capacity at 298.15 K (cal/mol K): 40.067
Atomization energy at 0 K (kcal/mol): -2284.4057264151
Atomization energy at 298.15 K (kcal/mol): -2299.8982961161
Atomization enthalpy at 298.15 K (kcal/mol): -2314.125180164
Atomization free energy at 298.15 K (kcal/mol): -2117.2831369721