Molecule SMILES: COCCCOC
Rotational constants A, B, C (GHz): 15.43624, 0.78806, 0.76786
Dipole moment mu (Debye): 2.0048
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1496.206
Zero-point vibrational energy (Hartree): 0.16934
Internal energy at 0 K (Hartree): -348.03123
Internal energy at 298.15 K (Hartree): -348.021914
Enthalpy at 298.15 K (Hartree): -348.02097
Free energy at 298.15 K (Hartree): -348.065825
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1672.271324424
Atomization energy at 298.15 K (kcal/mol): -1683.311090261
Atomization enthalpy at 298.15 K (kcal/mol): -1693.981253297
Atomization free energy at 298.15 K (kcal/mol): -1549.352351468