Molecule SMILES: CCOCCC(C)CO
Rotational constants A, B, C (GHz): 5.31652, 0.48745, 0.46329
Dipole moment mu (Debye): 0.4543
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 2432.8768
Zero-point vibrational energy (Hartree): 0.225845
Internal energy at 0 K (Hartree): -426.621927
Internal energy at 298.15 K (Hartree): -426.609879
Enthalpy at 298.15 K (Hartree): -426.608935
Free energy at 298.15 K (Hartree): -426.660632
Heat capacity at 298.15 K (cal/mol K): 41.777
Atomization energy at 0 K (kcal/mol): -2234.5576664731
Atomization energy at 298.15 K (kcal/mol): -2249.215649204
Atomization enthalpy at 298.15 K (kcal/mol): -2263.442533252
Atomization free energy at 298.15 K (kcal/mol): -2069.221595153