Molecule SMILES: CC1CCC11CO1
Rotational constants A, B, C (GHz): 3.73164, 2.68411, 1.86398
Dipole moment mu (Debye): 1.7835
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 737.3761
Zero-point vibrational energy (Hartree): 0.148019
Internal energy at 0 K (Hartree): -309.691591
Internal energy at 298.15 K (Hartree): -309.684615
Enthalpy at 298.15 K (Hartree): -309.683671
Free energy at 298.15 K (Hartree): -309.722307
Heat capacity at 298.15 K (cal/mol K): 26.427
Atomization energy at 0 K (kcal/mol): -1596.1632678501
Atomization energy at 298.15 K (kcal/mol): -1606.8949267681
Atomization enthalpy at 298.15 K (kcal/mol): -1616.379097794
Atomization free energy at 298.15 K (kcal/mol): -1484.437172927