Molecule SMILES: OC1(COC1)C1CCO1
Rotational constants A, B, C (GHz): 2.80085, 1.36004, 1.14675
Dipole moment mu (Debye): 2.0536
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1127.6613
Zero-point vibrational energy (Hartree): 0.158355
Internal energy at 0 K (Hartree): -460.11104
Internal energy at 298.15 K (Hartree): -460.102249
Enthalpy at 298.15 K (Hartree): -460.101305
Free energy at 298.15 K (Hartree): -460.145268
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1778.3234829691
Atomization energy at 298.15 K (kcal/mol): -1789.69331854
Atomization enthalpy at 298.15 K (kcal/mol): -1800.362226558
Atomization free energy at 298.15 K (kcal/mol): -1650.0349155