Molecule SMILES: CCC1(C)OCC1(C)C
Rotational constants A, B, C (GHz): 2.35189, 1.25567, 1.19119
Dipole moment mu (Debye): 1.6341
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1280.7399
Zero-point vibrational energy (Hartree): 0.226488
Internal energy at 0 K (Hartree): -389.490745
Internal energy at 298.15 K (Hartree): -389.480021
Enthalpy at 298.15 K (Hartree): -389.479077
Free energy at 298.15 K (Hartree): -389.525627
Heat capacity at 298.15 K (cal/mol K): 40.991
Atomization energy at 0 K (kcal/mol): -2288.9156335981
Atomization energy at 298.15 K (kcal/mol): -2304.4050657541
Atomization enthalpy at 298.15 K (kcal/mol): -2318.631949802
Atomization free energy at 298.15 K (kcal/mol): -2121.436619043