Molecule SMILES: CC(C)OC(C)CCO
Rotational constants A, B, C (GHz): 2.15752, 0.85359, 0.70401
Dipole moment mu (Debye): 1.7648
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1753.6902
Zero-point vibrational energy (Hartree): 0.225184
Internal energy at 0 K (Hartree): -426.629014
Internal energy at 298.15 K (Hartree): -426.617053
Enthalpy at 298.15 K (Hartree): -426.616109
Free energy at 298.15 K (Hartree): -426.667152
Heat capacity at 298.15 K (cal/mol K): 42.725
Atomization energy at 0 K (kcal/mol): -2239.0048227561
Atomization energy at 298.15 K (kcal/mol): -2253.71739877
Atomization enthalpy at 298.15 K (kcal/mol): -2267.944282818
Atomization free energy at 298.15 K (kcal/mol): -2073.312953833