Molecule SMILES: CC(C)COC(C)CO
Rotational constants A, B, C (GHz): 2.90446, 0.76357, 0.66742
Dipole moment mu (Debye): 2.1521
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1820.3309
Zero-point vibrational energy (Hartree): 0.226065
Internal energy at 0 K (Hartree): -426.629612
Internal energy at 298.15 K (Hartree): -426.617974
Enthalpy at 298.15 K (Hartree): -426.617029
Free energy at 298.15 K (Hartree): -426.667211
Heat capacity at 298.15 K (cal/mol K): 41.961
Atomization energy at 0 K (kcal/mol): -2239.3800731381
Atomization energy at 298.15 K (kcal/mol): -2254.295334559
Atomization enthalpy at 298.15 K (kcal/mol): -2268.521591098
Atomization free energy at 298.15 K (kcal/mol): -2073.349976864