Molecule SMILES: CC12OC3C(C13)C21CC1
Rotational constants A, B, C (GHz): 2.62903, 1.85614, 1.47404
Dipole moment mu (Debye): 1.6159
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 971.9615
Zero-point vibrational energy (Hartree): 0.15844
Internal energy at 0 K (Hartree): -385.808866
Internal energy at 298.15 K (Hartree): -385.801219
Enthalpy at 298.15 K (Hartree): -385.800275
Free energy at 298.15 K (Hartree): -385.840462
Heat capacity at 298.15 K (cal/mol K): 31.194
Atomization energy at 0 K (kcal/mol): -1862.0582839291
Atomization energy at 298.15 K (kcal/mol): -1874.147244814
Atomization enthalpy at 298.15 K (kcal/mol): -1884.816152832
Atomization free energy at 298.15 K (kcal/mol): -1732.630160116