Molecule SMILES: CC1CCC11CCCC1
Rotational constants A, B, C (GHz): 2.55138, 1.34868, 1.18403
Dipole moment mu (Debye): 0.0688
Isotropic polarizability alpha (Bohr^3): 91.3
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3477
Electronic spatial extent r2 (Bohr^2): 1230.393
Zero-point vibrational energy (Hartree): 0.231025
Internal energy at 0 K (Hartree): -352.369295
Internal energy at 298.15 K (Hartree): -352.360236
Enthalpy at 298.15 K (Hartree): -352.359292
Free energy at 298.15 K (Hartree): -352.403118
Heat capacity at 298.15 K (cal/mol K): 35.832
Atomization energy at 0 K (kcal/mol): -2349.3805183111
Atomization energy at 298.15 K (kcal/mol): -2365.9153804611
Atomization enthalpy at 298.15 K (kcal/mol): -2380.142264509
Atomization free energy at 298.15 K (kcal/mol): -2181.4929953971