Molecule SMILES: OC12C3CC1C3C21CC1
Rotational constants A, B, C (GHz): 3.12375, 1.57854, 1.32768
Dipole moment mu (Debye): 1.2455
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1024.5681
Zero-point vibrational energy (Hartree): 0.158928
Internal energy at 0 K (Hartree): -385.793639
Internal energy at 298.15 K (Hartree): -385.786001
Enthalpy at 298.15 K (Hartree): -385.785056
Free energy at 298.15 K (Hartree): -385.825268
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1852.503204386
Atomization energy at 298.15 K (kcal/mol): -1864.5978128521
Atomization enthalpy at 298.15 K (kcal/mol): -1875.266093361
Atomization free energy at 298.15 K (kcal/mol): -1723.09578837