Molecule SMILES: CCC(C)OC(C)CO
Rotational constants A, B, C (GHz): 1.96144, 1.16573, 0.82065
Dipole moment mu (Debye): 2.304
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1531.0241
Zero-point vibrational energy (Hartree): 0.22577
Internal energy at 0 K (Hartree): -426.631562
Internal energy at 298.15 K (Hartree): -426.619915
Enthalpy at 298.15 K (Hartree): -426.618971
Free energy at 298.15 K (Hartree): -426.668948
Heat capacity at 298.15 K (cal/mol K): 42.158
Atomization energy at 0 K (kcal/mol): -2240.603715688
Atomization energy at 298.15 K (kcal/mol): -2255.513329528
Atomization enthalpy at 298.15 K (kcal/mol): -2269.740213576
Atomization free energy at 298.15 K (kcal/mol): -2074.439959997