Molecule SMILES: CCCC1OCC1OC
Rotational constants A, B, C (GHz): 2.8416, 0.87051, 0.72218
Dipole moment mu (Debye): 2.0665
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1679.4068
Zero-point vibrational energy (Hartree): 0.203914
Internal energy at 0 K (Hartree): -425.401898
Internal energy at 298.15 K (Hartree): -425.391346
Enthalpy at 298.15 K (Hartree): -425.390402
Free energy at 298.15 K (Hartree): -425.43869
Heat capacity at 298.15 K (cal/mol K): 37.102
Atomization energy at 0 K (kcal/mol): -2096.8301086261
Atomization energy at 298.15 K (kcal/mol): -2110.649739333
Atomization enthalpy at 298.15 K (kcal/mol): -2123.690631371
Atomization free energy at 298.15 K (kcal/mol): -1943.664574361