Molecule SMILES: CC1C(C)C11CCC1
Rotational constants A, B, C (GHz): 3.01865, 1.58088, 1.40077
Dipole moment mu (Debye): 0.034
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1052.2255
Zero-point vibrational energy (Hartree): 0.199763
Internal energy at 0 K (Hartree): -313.053557
Internal energy at 298.15 K (Hartree): -313.044576
Enthalpy at 298.15 K (Hartree): -313.043632
Free energy at 298.15 K (Hartree): -313.086963
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -2055.442752531
Atomization energy at 298.15 K (kcal/mol): -2069.3602746421
Atomization enthalpy at 298.15 K (kcal/mol): -2081.808798184
Atomization free energy at 298.15 K (kcal/mol): -1909.7916385411