Molecule SMILES: CCC(C)OCC1CO1
Rotational constants A, B, C (GHz): 3.65076, 0.80371, 0.69711
Dipole moment mu (Debye): 1.4036
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1688.8426
Zero-point vibrational energy (Hartree): 0.203072
Internal energy at 0 K (Hartree): -425.4013
Internal energy at 298.15 K (Hartree): -425.390656
Enthalpy at 298.15 K (Hartree): -425.389712
Free energy at 298.15 K (Hartree): -425.438278
Heat capacity at 298.15 K (cal/mol K): 38.17
Atomization energy at 0 K (kcal/mol): -2096.4548582441
Atomization energy at 298.15 K (kcal/mol): -2110.216758123
Atomization enthalpy at 298.15 K (kcal/mol): -2123.257650161
Atomization free energy at 298.15 K (kcal/mol): -1943.4060406531