Molecule SMILES: CC1CC11CCC(C)C1
Rotational constants A, B, C (GHz): 3.4728, 0.97668, 0.88992
Dipole moment mu (Debye): 0.1034
Isotropic polarizability alpha (Bohr^3): 93.32
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 1475.8985
Zero-point vibrational energy (Hartree): 0.229495
Internal energy at 0 K (Hartree): -352.37167
Internal energy at 298.15 K (Hartree): -352.361999
Enthalpy at 298.15 K (Hartree): -352.361055
Free energy at 298.15 K (Hartree): -352.406395
Heat capacity at 298.15 K (cal/mol K): 37.601
Atomization energy at 0 K (kcal/mol): -2350.870852186
Atomization energy at 298.15 K (kcal/mol): -2367.0216788281
Atomization enthalpy at 298.15 K (kcal/mol): -2381.248562876
Atomization free energy at 298.15 K (kcal/mol): -2183.54934239