Molecule SMILES: C1C2C3C4CCCC13C24
Rotational constants A, B, C (GHz): 3.24199, 1.84143, 1.42652
Dipole moment mu (Debye): 0.3271
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.355
Electronic spatial extent r2 (Bohr^2): 973.999
Zero-point vibrational energy (Hartree): 0.186307
Internal energy at 0 K (Hartree): -349.89745
Internal energy at 298.15 K (Hartree): -349.890889
Enthalpy at 298.15 K (Hartree): -349.889945
Free energy at 298.15 K (Hartree): -349.927874
Heat capacity at 298.15 K (cal/mol K): 28.661
Atomization energy at 0 K (kcal/mol): -2053.978774034
Atomization energy at 298.15 K (kcal/mol): -2068.5269426901
Atomization enthalpy at 298.15 K (kcal/mol): -2080.381842718
Atomization free energy at 298.15 K (kcal/mol): -1910.700271573