Molecule SMILES: CCC(C)CC(C)(C)C
Rotational constants A, B, C (GHz): 2.62081, 0.81997, 0.75438
Dipole moment mu (Debye): 0.064
Isotropic polarizability alpha (Bohr^3): 99.41
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3644
Electronic spatial extent r2 (Bohr^2): 1773.4255
Zero-point vibrational energy (Hartree): 0.272332
Internal energy at 0 K (Hartree): -354.777871
Internal energy at 298.15 K (Hartree): -354.76565
Enthalpy at 298.15 K (Hartree): -354.764706
Free energy at 298.15 K (Hartree): -354.814963
Heat capacity at 298.15 K (cal/mol K): 46.146
Atomization energy at 0 K (kcal/mol): -2605.080395667
Atomization energy at 298.15 K (kcal/mol): -2623.1852853351
Atomization enthalpy at 298.15 K (kcal/mol): -2639.784153403
Atomization free energy at 298.15 K (kcal/mol): -2412.50227613