Molecule SMILES: C1C2C1C1CC2C2CC12
Rotational constants A, B, C (GHz): 3.11017, 1.79427, 1.71867
Dipole moment mu (Debye): 0.1401
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0967
HOMO-LUMO gap (Hartree): 0.3465
Electronic spatial extent r2 (Bohr^2): 920.0119
Zero-point vibrational energy (Hartree): 0.187677
Internal energy at 0 K (Hartree): -349.92902
Internal energy at 298.15 K (Hartree): -349.92285
Enthalpy at 298.15 K (Hartree): -349.921906
Free energy at 298.15 K (Hartree): -349.958938
Heat capacity at 298.15 K (cal/mol K): 28.375
Atomization energy at 0 K (kcal/mol): -2073.789233164
Atomization energy at 298.15 K (kcal/mol): -2088.5827578391
Atomization enthalpy at 298.15 K (kcal/mol): -2100.437657867
Atomization free energy at 298.15 K (kcal/mol): -1930.193211149