Molecule SMILES: COC(C)CC(C)OC
Rotational constants A, B, C (GHz): 2.75393, 0.77935, 0.72073
Dipole moment mu (Debye): 1.4692
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1766.3282
Zero-point vibrational energy (Hartree): 0.224938
Internal energy at 0 K (Hartree): -426.61517
Internal energy at 298.15 K (Hartree): -426.603091
Enthalpy at 298.15 K (Hartree): -426.602147
Free energy at 298.15 K (Hartree): -426.65407
Heat capacity at 298.15 K (cal/mol K): 42.136
Atomization energy at 0 K (kcal/mol): -2230.31758816
Atomization energy at 298.15 K (kcal/mol): -2244.956118112
Atomization enthalpy at 298.15 K (kcal/mol): -2259.18300216
Atomization free energy at 298.15 K (kcal/mol): -2065.103881095