Molecule SMILES: CCC1COC11CCC1
Rotational constants A, B, C (GHz): 2.62759, 1.20181, 0.97956
Dipole moment mu (Debye): 1.6855
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1339.7428
Zero-point vibrational energy (Hartree): 0.205717
Internal energy at 0 K (Hartree): -388.272008
Internal energy at 298.15 K (Hartree): -388.262705
Enthalpy at 298.15 K (Hartree): -388.261761
Free energy at 298.15 K (Hartree): -388.306635
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -2151.9988173791
Atomization energy at 298.15 K (kcal/mol): -2166.602834336
Atomization enthalpy at 298.15 K (kcal/mol): -2179.643726374
Atomization free energy at 298.15 K (kcal/mol): -1997.7307498011