Molecule SMILES: C(C1CCC1)C1CCO1
Rotational constants A, B, C (GHz): 4.33255, 0.84501, 0.75258
Dipole moment mu (Debye): 1.631
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1585.0342
Zero-point vibrational energy (Hartree): 0.206598
Internal energy at 0 K (Hartree): -388.263711
Internal energy at 298.15 K (Hartree): -388.254598
Enthalpy at 298.15 K (Hartree): -388.253654
Free energy at 298.15 K (Hartree): -388.298794
Heat capacity at 298.15 K (cal/mol K): 33.803
Atomization energy at 0 K (kcal/mol): -2146.7923752061
Atomization energy at 298.15 K (kcal/mol): -2161.5156188731
Atomization enthalpy at 298.15 K (kcal/mol): -2174.556510911
Atomization free energy at 298.15 K (kcal/mol): -1992.8104517321