Molecule SMILES: CCC1CCC(C)CC1
Rotational constants A, B, C (GHz): 3.04046, 0.94826, 0.84711
Dipole moment mu (Debye): 0.0766
Isotropic polarizability alpha (Bohr^3): 95.57
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.361
Electronic spatial extent r2 (Bohr^2): 1559.3178
Zero-point vibrational energy (Hartree): 0.254029
Internal energy at 0 K (Hartree): -353.594272
Internal energy at 298.15 K (Hartree): -353.584309
Enthalpy at 298.15 K (Hartree): -353.583364
Free energy at 298.15 K (Hartree): -353.628779
Heat capacity at 298.15 K (cal/mol K): 39.067
Atomization energy at 0 K (kcal/mol): -2490.21299069
Atomization energy at 298.15 K (kcal/mol): -2507.9576901921
Atomization enthalpy at 298.15 K (kcal/mol): -2523.369938741
Atomization free energy at 298.15 K (kcal/mol): -2309.3837221601