Molecule SMILES: CCCCCCC(C)C
Rotational constants A, B, C (GHz): 5.28518, 0.42261, 0.40435
Dipole moment mu (Debye): 0.0587
Isotropic polarizability alpha (Bohr^3): 101.46
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.379
Electronic spatial extent r2 (Bohr^2): 2876.1336
Zero-point vibrational energy (Hartree): 0.273257
Internal energy at 0 K (Hartree): -354.78315
Internal energy at 298.15 K (Hartree): -354.770708
Enthalpy at 298.15 K (Hartree): -354.769764
Free energy at 298.15 K (Hartree): -354.822104
Heat capacity at 298.15 K (cal/mol K): 44.618
Atomization energy at 0 K (kcal/mol): -2608.393015678
Atomization energy at 298.15 K (kcal/mol): -2626.3592258571
Atomization enthalpy at 298.15 K (kcal/mol): -2642.958093925
Atomization free energy at 298.15 K (kcal/mol): -2416.9833178991