Molecule SMILES: CC(C)(CCO)COC
Rotational constants A, B, C (GHz): 3.37914, 0.69989, 0.67376
Dipole moment mu (Debye): 0.3679
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1816.0363
Zero-point vibrational energy (Hartree): 0.225608
Internal energy at 0 K (Hartree): -426.615718
Internal energy at 298.15 K (Hartree): -426.603785
Enthalpy at 298.15 K (Hartree): -426.60284
Free energy at 298.15 K (Hartree): -426.653096
Heat capacity at 298.15 K (cal/mol K): 42.598
Atomization energy at 0 K (kcal/mol): -2230.6614630921
Atomization energy at 298.15 K (kcal/mol): -2245.3916093581
Atomization enthalpy at 298.15 K (kcal/mol): -2259.617865897
Atomization free energy at 298.15 K (kcal/mol): -2064.4926873291