Molecule SMILES: OC(C1CO1)C1CCC1
Rotational constants A, B, C (GHz): 3.77245, 0.99685, 0.92176
Dipole moment mu (Debye): 1.6271
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3405
Electronic spatial extent r2 (Bohr^2): 1351.6307
Zero-point vibrational energy (Hartree): 0.182658
Internal energy at 0 K (Hartree): -424.189524
Internal energy at 298.15 K (Hartree): -424.180656
Enthalpy at 298.15 K (Hartree): -424.179711
Free energy at 298.15 K (Hartree): -424.223544
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1963.9061321741
Atomization energy at 298.15 K (kcal/mol): -1977.005382549
Atomization enthalpy at 298.15 K (kcal/mol): -1988.859655068
Atomization free energy at 298.15 K (kcal/mol): -1822.372104733