Molecule SMILES: CCC1CCC11CO1
Rotational constants A, B, C (GHz): 3.37634, 1.5, 1.17551
Dipole moment mu (Debye): 1.7961
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1089.1814
Zero-point vibrational energy (Hartree): 0.176527
Internal energy at 0 K (Hartree): -348.979707
Internal energy at 298.15 K (Hartree): -348.971398
Enthalpy at 298.15 K (Hartree): -348.970454
Free energy at 298.15 K (Hartree): -349.012524
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1872.7679800321
Atomization energy at 298.15 K (kcal/mol): -1885.3294551941
Atomization enthalpy at 298.15 K (kcal/mol): -1896.591986726
Atomization free energy at 298.15 K (kcal/mol): -1739.862201341