Molecule SMILES: CCC1OCC1C1CC1
Rotational constants A, B, C (GHz): 2.73828, 1.05095, 0.82348
Dipole moment mu (Debye): 1.7909
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1484.0823
Zero-point vibrational energy (Hartree): 0.205588
Internal energy at 0 K (Hartree): -388.263069
Internal energy at 298.15 K (Hartree): -388.253402
Enthalpy at 298.15 K (Hartree): -388.252458
Free energy at 298.15 K (Hartree): -388.298686
Heat capacity at 298.15 K (cal/mol K): 35.599
Atomization energy at 0 K (kcal/mol): -2146.389514428
Atomization energy at 298.15 K (kcal/mol): -2160.765118109
Atomization enthalpy at 298.15 K (kcal/mol): -2173.806010147
Atomization free energy at 298.15 K (kcal/mol): -1992.74268076