Molecule SMILES: COC1CCCOCC1
Rotational constants A, B, C (GHz): 3.10706, 1.06256, 0.86077
Dipole moment mu (Debye): 1.7172
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1414.8534
Zero-point vibrational energy (Hartree): 0.206825
Internal energy at 0 K (Hartree): -425.420521
Internal energy at 298.15 K (Hartree): -425.411162
Enthalpy at 298.15 K (Hartree): -425.410218
Free energy at 298.15 K (Hartree): -425.454825
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -2108.5162087331
Atomization energy at 298.15 K (kcal/mol): -2123.0844576771
Atomization enthalpy at 298.15 K (kcal/mol): -2136.125349715
Atomization free energy at 298.15 K (kcal/mol): -1953.7894320761