Molecule SMILES: C1OC1C1CCO1
Rotational constants A, B, C (GHz): 5.69428, 2.13848, 2.01571
Dipole moment mu (Debye): 1.5957
Isotropic polarizability alpha (Bohr^3): 56.51
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 691.9407
Zero-point vibrational energy (Hartree): 0.125476
Internal energy at 0 K (Hartree): -345.606551
Internal energy at 298.15 K (Hartree): -345.600052
Enthalpy at 298.15 K (Hartree): -345.599108
Free energy at 298.15 K (Hartree): -345.637528
Heat capacity at 298.15 K (cal/mol K): 23.154
Atomization energy at 0 K (kcal/mol): -1406.4666696411
Atomization energy at 298.15 K (kcal/mol): -1415.719917355
Atomization enthalpy at 298.15 K (kcal/mol): -1424.018096371
Atomization free energy at 298.15 K (kcal/mol): -1308.019292667