Molecule SMILES: CCOCC1CC1C
Rotational constants A, B, C (GHz): 5.55629, 0.82165, 0.76881
Dipole moment mu (Debye): 0.9138
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1577.7465
Zero-point vibrational energy (Hartree): 0.198685
Internal energy at 0 K (Hartree): -350.189228
Internal energy at 298.15 K (Hartree): -350.179429
Enthalpy at 298.15 K (Hartree): -350.178485
Free energy at 298.15 K (Hartree): -350.224528
Heat capacity at 298.15 K (cal/mol K): 34.886
Atomization energy at 0 K (kcal/mol): -2003.9016733071
Atomization energy at 298.15 K (kcal/mol): -2017.305265547
Atomization enthalpy at 298.15 K (kcal/mol): -2029.753789089
Atomization free energy at 298.15 K (kcal/mol): -1859.183037691