Molecule SMILES: C1C2CC3CCCC3C12
Rotational constants A, B, C (GHz): 2.74929, 1.62924, 1.34107
Dipole moment mu (Debye): 0.2685
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1072.5974
Zero-point vibrational energy (Hartree): 0.210486
Internal energy at 0 K (Hartree): -351.172355
Internal energy at 298.15 K (Hartree): -351.164921
Enthalpy at 298.15 K (Hartree): -351.163977
Free energy at 298.15 K (Hartree): -351.20439
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -2226.141515765
Atomization energy at 298.15 K (kcal/mol): -2241.9189745521
Atomization enthalpy at 298.15 K (kcal/mol): -2254.95986659
Atomization free energy at 298.15 K (kcal/mol): -2070.502968531