Molecule SMILES: CCCOC(C)C1CO1
Rotational constants A, B, C (GHz): 3.74066, 0.67097, 0.60052
Dipole moment mu (Debye): 1.6829
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1929.4716
Zero-point vibrational energy (Hartree): 0.202789
Internal energy at 0 K (Hartree): -425.401672
Internal energy at 298.15 K (Hartree): -425.390752
Enthalpy at 298.15 K (Hartree): -425.389807
Free energy at 298.15 K (Hartree): -425.439147
Heat capacity at 298.15 K (cal/mol K): 38.324
Atomization energy at 0 K (kcal/mol): -2096.6882915921
Atomization energy at 298.15 K (kcal/mol): -2110.2769989871
Atomization enthalpy at 298.15 K (kcal/mol): -2123.317263516
Atomization free energy at 298.15 K (kcal/mol): -1943.951345974