Molecule SMILES: CC12C3CC4CC(C13)C24
Rotational constants A, B, C (GHz): 3.11656, 1.73109, 1.54312
Dipole moment mu (Debye): 0.3506
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 977.3578
Zero-point vibrational energy (Hartree): 0.18555
Internal energy at 0 K (Hartree): -349.928192
Internal energy at 298.15 K (Hartree): -349.921226
Enthalpy at 298.15 K (Hartree): -349.920282
Free energy at 298.15 K (Hartree): -349.958997
Heat capacity at 298.15 K (cal/mol K): 29.807
Atomization energy at 0 K (kcal/mol): -2073.2696557121
Atomization energy at 298.15 K (kcal/mol): -2087.5636832231
Atomization enthalpy at 298.15 K (kcal/mol): -2099.418583251
Atomization free energy at 298.15 K (kcal/mol): -1930.2302341801