Molecule SMILES: CCC(C)COC(C)C
Rotational constants A, B, C (GHz): 3.70716, 0.61492, 0.60604
Dipole moment mu (Debye): 0.946
Isotropic polarizability alpha (Bohr^3): 94.1
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 2078.7703
Zero-point vibrational energy (Hartree): 0.248743
Internal energy at 0 K (Hartree): -390.705143
Internal energy at 298.15 K (Hartree): -390.69293
Enthalpy at 298.15 K (Hartree): -390.691985
Free energy at 298.15 K (Hartree): -390.74362
Heat capacity at 298.15 K (cal/mol K): 43.796
Atomization energy at 0 K (kcal/mol): -2423.1096882661
Atomization energy at 298.15 K (kcal/mol): -2439.4418650091
Atomization enthalpy at 298.15 K (kcal/mol): -2454.854113558
Atomization free energy at 298.15 K (kcal/mol): -2244.5156067941