Molecule SMILES: CC1CCC2CC2CC1
Rotational constants A, B, C (GHz): 2.57946, 1.32343, 1.02499
Dipole moment mu (Debye): 0.18
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 1299.671
Zero-point vibrational energy (Hartree): 0.232102
Internal energy at 0 K (Hartree): -352.366711
Internal energy at 298.15 K (Hartree): -352.357978
Enthalpy at 298.15 K (Hartree): -352.357034
Free energy at 298.15 K (Hartree): -352.39956
Heat capacity at 298.15 K (cal/mol K): 35.704
Atomization energy at 0 K (kcal/mol): -2347.7590350551
Atomization energy at 298.15 K (kcal/mol): -2364.4984651391
Atomization enthalpy at 298.15 K (kcal/mol): -2378.725349187
Atomization free energy at 298.15 K (kcal/mol): -2179.2603183751