Molecule SMILES: CC(C)CCCC(C)C
Rotational constants A, B, C (GHz): 3.70606, 0.52129, 0.50685
Dipole moment mu (Debye): 0.0789
Isotropic polarizability alpha (Bohr^3): 100.81
HOMO energy (Hartree): -0.2928
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3778
Electronic spatial extent r2 (Bohr^2): 2419.2118
Zero-point vibrational energy (Hartree): 0.272735
Internal energy at 0 K (Hartree): -354.783043
Internal energy at 298.15 K (Hartree): -354.770624
Enthalpy at 298.15 K (Hartree): -354.76968
Free energy at 298.15 K (Hartree): -354.821904
Heat capacity at 298.15 K (cal/mol K): 45.237
Atomization energy at 0 K (kcal/mol): -2608.3258722151
Atomization energy at 298.15 K (kcal/mol): -2626.3065151011
Atomization enthalpy at 298.15 K (kcal/mol): -2642.905383169
Atomization free energy at 298.15 K (kcal/mol): -2416.8578160991