Molecule SMILES: C1CCCCOCCC1
Rotational constants A, B, C (GHz): 1.80325, 1.74183, 1.01564
Dipole moment mu (Debye): 1.0043
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1283.1338
Zero-point vibrational energy (Hartree): 0.232062
Internal energy at 0 K (Hartree): -389.494411
Internal energy at 298.15 K (Hartree): -389.485436
Enthalpy at 298.15 K (Hartree): -389.484492
Free energy at 298.15 K (Hartree): -389.527542
Heat capacity at 298.15 K (cal/mol K): 35.872
Atomization energy at 0 K (kcal/mol): -2291.2160815921
Atomization energy at 298.15 K (kcal/mol): -2307.8030269891
Atomization enthalpy at 298.15 K (kcal/mol): -2322.029911037
Atomization free energy at 298.15 K (kcal/mol): -2122.638298778