Molecule SMILES: CCCC1CC2CCC12
Rotational constants A, B, C (GHz): 3.7746, 0.82246, 0.77233
Dipole moment mu (Debye): 0.1622
Isotropic polarizability alpha (Bohr^3): 92.76
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1643.4274
Zero-point vibrational energy (Hartree): 0.229793
Internal energy at 0 K (Hartree): -352.337946
Internal energy at 298.15 K (Hartree): -352.32843
Enthalpy at 298.15 K (Hartree): -352.327486
Free energy at 298.15 K (Hartree): -352.373032
Heat capacity at 298.15 K (cal/mol K): 36.304
Atomization energy at 0 K (kcal/mol): -2329.70873867
Atomization energy at 298.15 K (kcal/mol): -2345.9568292071
Atomization enthalpy at 298.15 K (kcal/mol): -2360.183713255
Atomization free energy at 298.15 K (kcal/mol): -2162.6137596231