Molecule SMILES: CC12CC3C4C(CC13)C24
Rotational constants A, B, C (GHz): 2.68408, 1.9956, 1.74838
Dipole moment mu (Debye): 0.1028
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0976
HOMO-LUMO gap (Hartree): 0.3504
Electronic spatial extent r2 (Bohr^2): 921.8879
Zero-point vibrational energy (Hartree): 0.1861
Internal energy at 0 K (Hartree): -349.953382
Internal energy at 298.15 K (Hartree): -349.946686
Enthalpy at 298.15 K (Hartree): -349.945742
Free energy at 298.15 K (Hartree): -349.983844
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -2089.076607422
Atomization energy at 298.15 K (kcal/mol): -2103.5400623631
Atomization enthalpy at 298.15 K (kcal/mol): -2115.394962391
Atomization free energy at 298.15 K (kcal/mol): -1945.821950303