Molecule SMILES: CCOC1(C)CC(C)C1
Rotational constants A, B, C (GHz): 2.87068, 0.91586, 0.81105
Dipole moment mu (Debye): 0.9946
Isotropic polarizability alpha (Bohr^3): 90.2
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1600.7225
Zero-point vibrational energy (Hartree): 0.226662
Internal energy at 0 K (Hartree): -389.490456
Internal energy at 298.15 K (Hartree): -389.479771
Enthalpy at 298.15 K (Hartree): -389.478827
Free energy at 298.15 K (Hartree): -389.526149
Heat capacity at 298.15 K (cal/mol K): 40.151
Atomization energy at 0 K (kcal/mol): -2288.734283497
Atomization energy at 298.15 K (kcal/mol): -2304.2481885041
Atomization enthalpy at 298.15 K (kcal/mol): -2318.475072552
Atomization free energy at 298.15 K (kcal/mol): -2121.764178741