Molecule SMILES: COCCC(C)OC
Rotational constants A, B, C (GHz): 3.97457, 0.87359, 0.74839
Dipole moment mu (Debye): 1.5831
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1581.1855
Zero-point vibrational energy (Hartree): 0.197189
Internal energy at 0 K (Hartree): -387.324327
Internal energy at 298.15 K (Hartree): -387.313678
Enthalpy at 298.15 K (Hartree): -387.312734
Free energy at 298.15 K (Hartree): -387.360732
Heat capacity at 298.15 K (cal/mol K): 36.425
Atomization energy at 0 K (kcal/mol): -1952.001658935
Atomization energy at 298.15 K (kcal/mol): -1964.8712410161
Atomization enthalpy at 298.15 K (kcal/mol): -1977.319764558
Atomization free energy at 298.15 K (kcal/mol): -1807.7203970921