Molecule SMILES: C1CC12COCCO2
Rotational constants A, B, C (GHz): 3.84954, 1.88515, 1.52679
Dipole moment mu (Debye): 0.1857
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 876.2474
Zero-point vibrational energy (Hartree): 0.155254
Internal energy at 0 K (Hartree): -384.920408
Internal energy at 298.15 K (Hartree): -384.913462
Enthalpy at 298.15 K (Hartree): -384.912517
Free energy at 298.15 K (Hartree): -384.951248
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1699.2240909921
Atomization energy at 298.15 K (kcal/mol): -1710.863127924
Atomization enthalpy at 298.15 K (kcal/mol): -1720.939039937
Atomization free energy at 298.15 K (kcal/mol): -1578.1926651081