Molecule SMILES: C1C2CCC3C4OC23C14
Rotational constants A, B, C (GHz): 2.20864, 1.76641, 1.58601
Dipole moment mu (Debye): 2.6429
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 985.7852
Zero-point vibrational energy (Hartree): 0.161578
Internal energy at 0 K (Hartree): -385.905994
Internal energy at 298.15 K (Hartree): -385.898503
Enthalpy at 298.15 K (Hartree): -385.897559
Free energy at 298.15 K (Hartree): -385.937767
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1923.0069780811
Atomization energy at 298.15 K (kcal/mol): -1935.1938303701
Atomization enthalpy at 298.15 K (kcal/mol): -1945.862738388
Atomization free energy at 298.15 K (kcal/mol): -1793.6899233611