Molecule SMILES: CC1CC11CCCC1C
Rotational constants A, B, C (GHz): 2.22516, 1.40152, 1.07174
Dipole moment mu (Debye): 0.1551
Isotropic polarizability alpha (Bohr^3): 92.44
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1296.0665
Zero-point vibrational energy (Hartree): 0.229927
Internal energy at 0 K (Hartree): -352.369769
Internal energy at 298.15 K (Hartree): -352.36028
Enthalpy at 298.15 K (Hartree): -352.359336
Free energy at 298.15 K (Hartree): -352.403981
Heat capacity at 298.15 K (cal/mol K): 37.403
Atomization energy at 0 K (kcal/mol): -2349.6779575771
Atomization energy at 298.15 K (kcal/mol): -2365.9429908571
Atomization enthalpy at 298.15 K (kcal/mol): -2380.169874905
Atomization free energy at 298.15 K (kcal/mol): -2182.034535664