Molecule SMILES: CCOC(C)(C)C
Rotational constants A, B, C (GHz): 4.06598, 1.55413, 1.52831
Dipole moment mu (Debye): 0.9971
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 977.9934
Zero-point vibrational energy (Hartree): 0.191545
Internal energy at 0 K (Hartree): -312.129019
Internal energy at 298.15 K (Hartree): -312.119517
Enthalpy at 298.15 K (Hartree): -312.118573
Free energy at 298.15 K (Hartree): -312.162768
Heat capacity at 298.15 K (cal/mol K): 34.56
Atomization energy at 0 K (kcal/mol): -1869.9680348741
Atomization energy at 298.15 K (kcal/mol): -1882.668817034
Atomization enthalpy at 298.15 K (kcal/mol): -1894.52497208
Atomization free energy at 298.15 K (kcal/mol): -1733.403251204