Molecule SMILES: C1CC11CC2CC12
Rotational constants A, B, C (GHz): 5.67677, 2.3067, 2.08729
Dipole moment mu (Debye): 0.2813
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0996
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 696.5879
Zero-point vibrational energy (Hartree): 0.149503
Internal energy at 0 K (Hartree): -272.536448
Internal energy at 298.15 K (Hartree): -272.530323
Enthalpy at 298.15 K (Hartree): -272.529379
Free energy at 298.15 K (Hartree): -272.566006
Heat capacity at 298.15 K (cal/mol K): 24.752
Atomization energy at 0 K (kcal/mol): -1635.485491826
Atomization energy at 298.15 K (kcal/mol): -1646.7517884121
Atomization enthalpy at 298.15 K (kcal/mol): -1656.235959438
Atomization free energy at 298.15 K (kcal/mol): -1523.288765153