Molecule SMILES: CCCCOC(C)C
Rotational constants A, B, C (GHz): 5.79142, 0.67907, 0.63654
Dipole moment mu (Debye): 0.9504
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1881.6635
Zero-point vibrational energy (Hartree): 0.220692
Internal energy at 0 K (Hartree): -351.41633
Internal energy at 298.15 K (Hartree): -351.405407
Enthalpy at 298.15 K (Hartree): -351.404463
Free energy at 298.15 K (Hartree): -351.453342
Heat capacity at 298.15 K (cal/mol K): 38.305
Atomization energy at 0 K (kcal/mol): -2146.0676023111
Atomization energy at 298.15 K (kcal/mol): -2160.5429799231
Atomization enthalpy at 298.15 K (kcal/mol): -2174.177495475
Atomization free energy at 298.15 K (kcal/mol): -1989.0523003311