Molecule SMILES: CCC1CC11CCCC1
Rotational constants A, B, C (GHz): 3.75089, 0.90133, 0.82659
Dipole moment mu (Debye): 0.1687
Isotropic polarizability alpha (Bohr^3): 93.37
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1551.5626
Zero-point vibrational energy (Hartree): 0.230343
Internal energy at 0 K (Hartree): -352.368864
Internal energy at 298.15 K (Hartree): -352.35936
Enthalpy at 298.15 K (Hartree): -352.358416
Free energy at 298.15 K (Hartree): -352.403714
Heat capacity at 298.15 K (cal/mol K): 36.694
Atomization energy at 0 K (kcal/mol): -2349.110061932
Atomization energy at 298.15 K (kcal/mol): -2365.3656825771
Atomization enthalpy at 298.15 K (kcal/mol): -2379.592566625
Atomization free energy at 298.15 K (kcal/mol): -2181.866990761