Molecule SMILES: C1C2CCCCC12
Rotational constants A, B, C (GHz): 3.79131, 2.96382, 2.02194
Dipole moment mu (Debye): 0.1651
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 716.7892
Zero-point vibrational energy (Hartree): 0.175335
Internal energy at 0 K (Hartree): -273.791878
Internal energy at 298.15 K (Hartree): -273.785636
Enthalpy at 298.15 K (Hartree): -273.784692
Free energy at 298.15 K (Hartree): -273.82161
Heat capacity at 298.15 K (cal/mol K): 25.401
Atomization energy at 0 K (kcal/mol): -1795.427495782
Atomization energy at 298.15 K (kcal/mol): -1808.3974793031
Atomization enthalpy at 298.15 K (kcal/mol): -1819.067642339
Atomization free energy at 298.15 K (kcal/mol): -1669.9689939031