Molecule SMILES: CCC(C)(CO)COC
Rotational constants A, B, C (GHz): 2.37177, 1.01623, 0.88365
Dipole moment mu (Debye): 2.0999
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1508.001
Zero-point vibrational energy (Hartree): 0.226454
Internal energy at 0 K (Hartree): -426.61845
Internal energy at 298.15 K (Hartree): -426.60689
Enthalpy at 298.15 K (Hartree): -426.605946
Free energy at 298.15 K (Hartree): -426.654865
Heat capacity at 298.15 K (cal/mol K): 42.15
Atomization energy at 0 K (kcal/mol): -2232.3758176801
Atomization energy at 298.15 K (kcal/mol): -2247.3400248031
Atomization enthalpy at 298.15 K (kcal/mol): -2261.5669088511
Atomization free energy at 298.15 K (kcal/mol): -2065.60275075