Molecule SMILES: CC1CCC1CC1CC1
Rotational constants A, B, C (GHz): 3.34867, 0.87471, 0.77805
Dipole moment mu (Debye): 0.1962
Isotropic polarizability alpha (Bohr^3): 92.65
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 1603.0602
Zero-point vibrational energy (Hartree): 0.229421
Internal energy at 0 K (Hartree): -352.337294
Internal energy at 298.15 K (Hartree): -352.327606
Enthalpy at 298.15 K (Hartree): -352.326661
Free energy at 298.15 K (Hartree): -352.372247
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -2329.299602802
Atomization energy at 298.15 K (kcal/mol): -2345.4397617911
Atomization enthalpy at 298.15 K (kcal/mol): -2359.66601833
Atomization free energy at 298.15 K (kcal/mol): -2162.1211650581