Molecule SMILES: COC1CCC1CCO
Rotational constants A, B, C (GHz): 2.69801, 0.8607, 0.71058
Dipole moment mu (Debye): 1.7966
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1665.5117
Zero-point vibrational energy (Hartree): 0.204351
Internal energy at 0 K (Hartree): -425.399066
Internal energy at 298.15 K (Hartree): -425.388566
Enthalpy at 298.15 K (Hartree): -425.387621
Free energy at 298.15 K (Hartree): -425.435371
Heat capacity at 298.15 K (cal/mol K): 37.56
Atomization energy at 0 K (kcal/mol): -2095.0530031381
Atomization energy at 298.15 K (kcal/mol): -2108.9052643131
Atomization enthalpy at 298.15 K (kcal/mol): -2121.945528842
Atomization free energy at 298.15 K (kcal/mol): -1941.58187199