Molecule SMILES: CC1OCC1C1CCO1
Rotational constants A, B, C (GHz): 3.02991, 1.2068, 1.06603
Dipole moment mu (Debye): 3.1205
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1228.972
Zero-point vibrational energy (Hartree): 0.182536
Internal energy at 0 K (Hartree): -424.18825
Internal energy at 298.15 K (Hartree): -424.179298
Enthalpy at 298.15 K (Hartree): -424.178354
Free energy at 298.15 K (Hartree): -424.22277
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1963.1066857081
Atomization energy at 298.15 K (kcal/mol): -1976.1532253271
Atomization enthalpy at 298.15 K (kcal/mol): -1988.008125355
Atomization free energy at 298.15 K (kcal/mol): -1821.8864127671