Molecule SMILES: CCOCC(C)(C)C
Rotational constants A, B, C (GHz): 3.87346, 0.96653, 0.94974
Dipole moment mu (Debye): 0.8989
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1423.0133
Zero-point vibrational energy (Hartree): 0.220119
Internal energy at 0 K (Hartree): -351.416447
Internal energy at 298.15 K (Hartree): -351.405627
Enthalpy at 298.15 K (Hartree): -351.404683
Free energy at 298.15 K (Hartree): -351.452117
Heat capacity at 298.15 K (cal/mol K): 39.121
Atomization energy at 0 K (kcal/mol): -2146.141020864
Atomization energy at 298.15 K (kcal/mol): -2160.681031903
Atomization enthalpy at 298.15 K (kcal/mol): -2174.315547455
Atomization free energy at 298.15 K (kcal/mol): -1988.283601806