Molecule SMILES: CCCC(C)COC
Rotational constants A, B, C (GHz): 5.2213, 0.74743, 0.68614
Dipole moment mu (Debye): 0.9171
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1743.6842
Zero-point vibrational energy (Hartree): 0.221268
Internal energy at 0 K (Hartree): -351.40789
Internal energy at 298.15 K (Hartree): -351.397076
Enthalpy at 298.15 K (Hartree): -351.396132
Free energy at 298.15 K (Hartree): -351.444132
Heat capacity at 298.15 K (cal/mol K): 37.959
Atomization energy at 0 K (kcal/mol): -2140.7714263511
Atomization energy at 298.15 K (kcal/mol): -2155.3152024441
Atomization enthalpy at 298.15 K (kcal/mol): -2168.949717996
Atomization free energy at 298.15 K (kcal/mol): -1983.2729424411