Molecule SMILES: CC(C)COCCCO
Rotational constants A, B, C (GHz): 5.4655, 0.46651, 0.44402
Dipole moment mu (Debye): 2.1675
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 2527.5694
Zero-point vibrational energy (Hartree): 0.225796
Internal energy at 0 K (Hartree): -426.622359
Internal energy at 298.15 K (Hartree): -426.610319
Enthalpy at 298.15 K (Hartree): -426.609375
Free energy at 298.15 K (Hartree): -426.661145
Heat capacity at 298.15 K (cal/mol K): 41.73
Atomization energy at 0 K (kcal/mol): -2234.8287503611
Atomization energy at 298.15 K (kcal/mol): -2249.491753164
Atomization enthalpy at 298.15 K (kcal/mol): -2263.718637212
Atomization free energy at 298.15 K (kcal/mol): -2069.54350727