Molecule SMILES: CC12CC3CC4C(C14)C23
Rotational constants A, B, C (GHz): 2.94545, 1.94802, 1.54831
Dipole moment mu (Debye): 0.207
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 950.6969
Zero-point vibrational energy (Hartree): 0.185367
Internal energy at 0 K (Hartree): -349.928779
Internal energy at 298.15 K (Hartree): -349.921912
Enthalpy at 298.15 K (Hartree): -349.920968
Free energy at 298.15 K (Hartree): -349.959376
Heat capacity at 298.15 K (cal/mol K): 29.875
Atomization energy at 0 K (kcal/mol): -2073.6380034951
Atomization energy at 298.15 K (kcal/mol): -2087.9941543971
Atomization enthalpy at 298.15 K (kcal/mol): -2099.849054425
Atomization free energy at 298.15 K (kcal/mol): -1930.4680600911