Molecule SMILES: CC1CCC11CC1
Rotational constants A, B, C (GHz): 3.63385, 2.62422, 1.8503
Dipole moment mu (Debye): 0.1622
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3531
Electronic spatial extent r2 (Bohr^2): 773.5312
Zero-point vibrational energy (Hartree): 0.171871
Internal energy at 0 K (Hartree): -273.764529
Internal energy at 298.15 K (Hartree): -273.757266
Enthalpy at 298.15 K (Hartree): -273.756322
Free energy at 298.15 K (Hartree): -273.7955
Heat capacity at 298.15 K (cal/mol K): 28.11
Atomization energy at 0 K (kcal/mol): -1778.265752141
Atomization energy at 298.15 K (kcal/mol): -1790.5950489731
Atomization enthalpy at 298.15 K (kcal/mol): -1801.265212009
Atomization free energy at 298.15 K (kcal/mol): -1653.584733913