Molecule SMILES: OC12CC34CCC(C13)C24
Rotational constants A, B, C (GHz): 3.75927, 1.6122, 1.33916
Dipole moment mu (Debye): 1.3577
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 982.1651
Zero-point vibrational energy (Hartree): 0.16108
Internal energy at 0 K (Hartree): -385.813072
Internal energy at 298.15 K (Hartree): -385.806194
Enthalpy at 298.15 K (Hartree): -385.805249
Free energy at 298.15 K (Hartree): -385.843776
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1864.697586783
Atomization energy at 298.15 K (kcal/mol): -1877.269102089
Atomization enthalpy at 298.15 K (kcal/mol): -1887.937382598
Atomization free energy at 298.15 K (kcal/mol): -1734.709724942