Molecule SMILES: CCCOCC1CC1
Rotational constants A, B, C (GHz): 8.3102, 0.67935, 0.65905
Dipole moment mu (Debye): 0.7696
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1789.6618
Zero-point vibrational energy (Hartree): 0.199038
Internal energy at 0 K (Hartree): -350.188449
Internal energy at 298.15 K (Hartree): -350.178749
Enthalpy at 298.15 K (Hartree): -350.177805
Free energy at 298.15 K (Hartree): -350.223968
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -2003.412843796
Atomization energy at 298.15 K (kcal/mol): -2016.878559427
Atomization enthalpy at 298.15 K (kcal/mol): -2029.327082969
Atomization free energy at 298.15 K (kcal/mol): -1858.831632651