Molecule SMILES: CC(C)OCCCO
Rotational constants A, B, C (GHz): 5.96965, 0.67573, 0.63319
Dipole moment mu (Debye): 2.2754
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1808.8003
Zero-point vibrational energy (Hartree): 0.197212
Internal energy at 0 K (Hartree): -387.335469
Internal energy at 298.15 K (Hartree): -387.324732
Enthalpy at 298.15 K (Hartree): -387.323788
Free energy at 298.15 K (Hartree): -387.372385
Heat capacity at 298.15 K (cal/mol K): 37.049
Atomization energy at 0 K (kcal/mol): -1958.993364213
Atomization energy at 298.15 K (kcal/mol): -1971.807725502
Atomization enthalpy at 298.15 K (kcal/mol): -1984.256249044
Atomization free energy at 298.15 K (kcal/mol): -1815.032759469