Molecule SMILES: CC1CC(O1)C1CCO1
Rotational constants A, B, C (GHz): 3.74045, 1.05459, 1.03303
Dipole moment mu (Debye): 0.8712
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1288.9161
Zero-point vibrational energy (Hartree): 0.182587
Internal energy at 0 K (Hartree): -424.197213
Internal energy at 298.15 K (Hartree): -424.188363
Enthalpy at 298.15 K (Hartree): -424.187419
Free energy at 298.15 K (Hartree): -424.231469
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1968.731048875
Atomization energy at 298.15 K (kcal/mol): -1981.841594412
Atomization enthalpy at 298.15 K (kcal/mol): -1993.69649444
Atomization free energy at 298.15 K (kcal/mol): -1827.345113558