Molecule SMILES: OC1CCC11CCC1
Rotational constants A, B, C (GHz): 3.24005, 1.74733, 1.45207
Dipole moment mu (Debye): 1.4057
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 957.1791
Zero-point vibrational energy (Hartree): 0.177704
Internal energy at 0 K (Hartree): -348.982972
Internal energy at 298.15 K (Hartree): -348.975099
Enthalpy at 298.15 K (Hartree): -348.974154
Free energy at 298.15 K (Hartree): -349.014994
Heat capacity at 298.15 K (cal/mol K): 30.704
Atomization energy at 0 K (kcal/mol): -1874.8167969171
Atomization energy at 298.15 K (kcal/mol): -1887.651866003
Atomization enthalpy at 298.15 K (kcal/mol): -1898.913770026
Atomization free energy at 298.15 K (kcal/mol): -1741.4121485711