Molecule SMILES: CCC(C)(C)CCO
Rotational constants A, B, C (GHz): 3.73901, 0.97411, 0.9485
Dipole moment mu (Debye): 1.2979
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1386.268
Zero-point vibrational energy (Hartree): 0.220706
Internal energy at 0 K (Hartree): -351.410659
Internal energy at 298.15 K (Hartree): -351.399741
Enthalpy at 298.15 K (Hartree): -351.398797
Free energy at 298.15 K (Hartree): -351.446658
Heat capacity at 298.15 K (cal/mol K): 39.637
Atomization energy at 0 K (kcal/mol): -2142.5089987721
Atomization energy at 298.15 K (kcal/mol): -2156.9875139291
Atomization enthalpy at 298.15 K (kcal/mol): -2170.622029481
Atomization free energy at 298.15 K (kcal/mol): -1984.8580301751