Molecule SMILES: OC1COC11CC1
Rotational constants A, B, C (GHz): 4.00108, 2.74406, 1.96191
Dipole moment mu (Debye): 2.3565
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 683.9359
Zero-point vibrational energy (Hartree): 0.124141
Internal energy at 0 K (Hartree): -345.60867
Internal energy at 298.15 K (Hartree): -345.601807
Enthalpy at 298.15 K (Hartree): -345.600863
Free energy at 298.15 K (Hartree): -345.639452
Heat capacity at 298.15 K (cal/mol K): 25.45
Atomization energy at 0 K (kcal/mol): -1407.796361212
Atomization energy at 298.15 K (kcal/mol): -1416.82119565
Atomization enthalpy at 298.15 K (kcal/mol): -1425.119374666
Atomization free energy at 298.15 K (kcal/mol): -1309.226619983