Molecule SMILES: CCC(C)CCC(C)C
Rotational constants A, B, C (GHz): 3.48491, 0.58986, 0.52957
Dipole moment mu (Debye): 0.0553
Isotropic polarizability alpha (Bohr^3): 100.61
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3743
Electronic spatial extent r2 (Bohr^2): 2269.1945
Zero-point vibrational energy (Hartree): 0.272888
Internal energy at 0 K (Hartree): -354.781123
Internal energy at 298.15 K (Hartree): -354.76869
Enthalpy at 298.15 K (Hartree): -354.767746
Free energy at 298.15 K (Hartree): -354.819752
Heat capacity at 298.15 K (cal/mol K): 45.264
Atomization energy at 0 K (kcal/mol): -2607.121054935
Atomization energy at 298.15 K (kcal/mol): -2625.0929126951
Atomization enthalpy at 298.15 K (kcal/mol): -2641.691780763
Atomization free energy at 298.15 K (kcal/mol): -2415.507416731