Molecule SMILES: CC1CCCCC1(C)C
Rotational constants A, B, C (GHz): 1.99764, 1.55098, 1.13033
Dipole moment mu (Debye): 0.0853
Isotropic polarizability alpha (Bohr^3): 94.8
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3587
Electronic spatial extent r2 (Bohr^2): 1280.9422
Zero-point vibrational energy (Hartree): 0.253459
Internal energy at 0 K (Hartree): -353.593457
Internal energy at 298.15 K (Hartree): -353.5836
Enthalpy at 298.15 K (Hartree): -353.582656
Free energy at 298.15 K (Hartree): -353.626927
Heat capacity at 298.15 K (cal/mol K): 40.048
Atomization energy at 0 K (kcal/mol): -2489.701570855
Atomization energy at 298.15 K (kcal/mol): -2507.5127863111
Atomization enthalpy at 298.15 K (kcal/mol): -2522.925662369
Atomization free energy at 298.15 K (kcal/mol): -2308.2215754921