Molecule SMILES: CCC1OCCC1C
Rotational constants A, B, C (GHz): 3.13205, 1.58668, 1.21491
Dipole moment mu (Debye): 1.3298
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1100.3637
Zero-point vibrational energy (Hartree): 0.200827
Internal energy at 0 K (Hartree): -350.223651
Internal energy at 298.15 K (Hartree): -350.214674
Enthalpy at 298.15 K (Hartree): -350.21373
Free energy at 298.15 K (Hartree): -350.25769
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -2025.5024156141
Atomization energy at 298.15 K (kcal/mol): -2039.421820252
Atomization enthalpy at 298.15 K (kcal/mol): -2051.870343794
Atomization free energy at 298.15 K (kcal/mol): -1879.9924911491