Molecule SMILES: CCC(CC)C(C)C
Rotational constants A, B, C (GHz): 2.25334, 1.4872, 1.03113
Dipole moment mu (Debye): 0.0313
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3695
Electronic spatial extent r2 (Bohr^2): 1305.7176
Zero-point vibrational energy (Hartree): 0.245257
Internal energy at 0 K (Hartree): -315.486843
Internal energy at 298.15 K (Hartree): -315.476007
Enthalpy at 298.15 K (Hartree): -315.475062
Free energy at 298.15 K (Hartree): -315.522367
Heat capacity at 298.15 K (cal/mol K): 40.147
Atomization energy at 0 K (kcal/mol): -2326.6483772771
Atomization energy at 298.15 K (kcal/mol): -2342.956081169
Atomization enthalpy at 298.15 K (kcal/mol): -2357.775961222
Atomization free energy at 298.15 K (kcal/mol): -2155.584403805