Molecule SMILES: CC(C)CCC(C)O
Rotational constants A, B, C (GHz): 4.03905, 0.81724, 0.78818
Dipole moment mu (Debye): 1.425
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1607.0327
Zero-point vibrational energy (Hartree): 0.220796
Internal energy at 0 K (Hartree): -351.421383
Internal energy at 298.15 K (Hartree): -351.410571
Enthalpy at 298.15 K (Hartree): -351.409627
Free energy at 298.15 K (Hartree): -351.457555
Heat capacity at 298.15 K (cal/mol K): 39.214
Atomization energy at 0 K (kcal/mol): -2149.238405288
Atomization energy at 298.15 K (kcal/mol): -2163.7834363991
Atomization enthalpy at 298.15 K (kcal/mol): -2177.417951951
Atomization free energy at 298.15 K (kcal/mol): -1991.6959957481