Molecule SMILES: CC1CC11CCC1
Rotational constants A, B, C (GHz): 5.0964, 1.93406, 1.73713
Dipole moment mu (Debye): 0.0893
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3465
Electronic spatial extent r2 (Bohr^2): 822.4452
Zero-point vibrational energy (Hartree): 0.171771
Internal energy at 0 K (Hartree): -273.764207
Internal energy at 298.15 K (Hartree): -273.756793
Enthalpy at 298.15 K (Hartree): -273.755849
Free energy at 298.15 K (Hartree): -273.795566
Heat capacity at 298.15 K (cal/mol K): 28.096
Atomization energy at 0 K (kcal/mol): -1778.063694243
Atomization energy at 298.15 K (kcal/mol): -1790.2982372161
Atomization enthalpy at 298.15 K (kcal/mol): -1800.968400252
Atomization free energy at 298.15 K (kcal/mol): -1653.626149507