Molecule SMILES: CCC(C)CCOC
Rotational constants A, B, C (GHz): 5.60517, 0.71327, 0.6661
Dipole moment mu (Debye): 0.9714
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1788.4206
Zero-point vibrational energy (Hartree): 0.221134
Internal energy at 0 K (Hartree): -351.405818
Internal energy at 298.15 K (Hartree): -351.394926
Enthalpy at 298.15 K (Hartree): -351.393981
Free energy at 298.15 K (Hartree): -351.442446
Heat capacity at 298.15 K (cal/mol K): 38.018
Atomization energy at 0 K (kcal/mol): -2139.4712277031
Atomization energy at 298.15 K (kcal/mol): -2153.9660580941
Atomization enthalpy at 298.15 K (kcal/mol): -2167.599946137
Atomization free energy at 298.15 K (kcal/mol): -1982.2149622671