Molecule SMILES: CC1CCC11CCC1
Rotational constants A, B, C (GHz): 3.17628, 1.72379, 1.42704
Dipole moment mu (Debye): 0.1045
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3509
Electronic spatial extent r2 (Bohr^2): 1006.6512
Zero-point vibrational energy (Hartree): 0.201057
Internal energy at 0 K (Hartree): -313.056163
Internal energy at 298.15 K (Hartree): -313.048012
Enthalpy at 298.15 K (Hartree): -313.047067
Free energy at 298.15 K (Hartree): -313.088395
Heat capacity at 298.15 K (cal/mol K): 31.968
Atomization energy at 0 K (kcal/mol): -2057.0780409851
Atomization energy at 298.15 K (kcal/mol): -2071.5163955661
Atomization enthalpy at 298.15 K (kcal/mol): -2083.964291599
Atomization free energy at 298.15 K (kcal/mol): -1910.690231429