Molecule SMILES: CCC(C)(C)CC
Rotational constants A, B, C (GHz): 4.08658, 1.55195, 1.53869
Dipole moment mu (Debye): 0.0668
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2984
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.373
Electronic spatial extent r2 (Bohr^2): 992.1533
Zero-point vibrational energy (Hartree): 0.216091
Internal energy at 0 K (Hartree): -276.202384
Internal energy at 298.15 K (Hartree): -276.192746
Enthalpy at 298.15 K (Hartree): -276.191802
Free energy at 298.15 K (Hartree): -276.235905
Heat capacity at 298.15 K (cal/mol K): 35.857
Atomization energy at 0 K (kcal/mol): -2052.338465508
Atomization energy at 298.15 K (kcal/mol): -2066.731639441
Atomization enthalpy at 298.15 K (kcal/mol): -2079.773786497
Atomization free energy at 298.15 K (kcal/mol): -1902.515671686