Molecule SMILES: C1CC11C2CC3CC2C13
Rotational constants A, B, C (GHz): 3.76758, 1.49155, 1.38002
Dipole moment mu (Debye): 0.0917
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.1009
HOMO-LUMO gap (Hartree): 0.3533
Electronic spatial extent r2 (Bohr^2): 1027.1979
Zero-point vibrational energy (Hartree): 0.185752
Internal energy at 0 K (Hartree): -349.906497
Internal energy at 298.15 K (Hartree): -349.899739
Enthalpy at 298.15 K (Hartree): -349.898794
Free energy at 298.15 K (Hartree): -349.937215
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -2059.655847957
Atomization energy at 298.15 K (kcal/mol): -2074.0803973401
Atomization enthalpy at 298.15 K (kcal/mol): -2085.934669859
Atomization free energy at 298.15 K (kcal/mol): -1916.561833142