Molecule SMILES: COCC1CCCOC1
Rotational constants A, B, C (GHz): 3.91507, 0.83688, 0.72632
Dipole moment mu (Debye): 2.2412
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1623.6306
Zero-point vibrational energy (Hartree): 0.206801
Internal energy at 0 K (Hartree): -425.427
Internal energy at 298.15 K (Hartree): -425.417602
Enthalpy at 298.15 K (Hartree): -425.416658
Free energy at 298.15 K (Hartree): -425.461566
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -2112.5818395441
Atomization energy at 298.15 K (kcal/mol): -2127.1256156371
Atomization enthalpy at 298.15 K (kcal/mol): -2140.166507675
Atomization free energy at 298.15 K (kcal/mol): -1958.019470245