Molecule SMILES: CCCOC(C)C(C)O
Rotational constants A, B, C (GHz): 3.24315, 0.70115, 0.60599
Dipole moment mu (Debye): 0.6417
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1943.199
Zero-point vibrational energy (Hartree): 0.225124
Internal energy at 0 K (Hartree): -426.630746
Internal energy at 298.15 K (Hartree): -426.618676
Enthalpy at 298.15 K (Hartree): -426.617732
Free energy at 298.15 K (Hartree): -426.669142
Heat capacity at 298.15 K (cal/mol K): 42.713
Atomization energy at 0 K (kcal/mol): -2240.0916683441
Atomization energy at 298.15 K (kcal/mol): -2254.735845877
Atomization enthalpy at 298.15 K (kcal/mol): -2268.962729925
Atomization free energy at 298.15 K (kcal/mol): -2074.5616967431