Molecule SMILES: CC12CC1C1CCC21C
Rotational constants A, B, C (GHz): 2.37784, 1.78186, 1.32886
Dipole moment mu (Debye): 0.3173
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1092.9442
Zero-point vibrational energy (Hartree): 0.205922
Internal energy at 0 K (Hartree): -351.115252
Internal energy at 298.15 K (Hartree): -351.106665
Enthalpy at 298.15 K (Hartree): -351.105721
Free energy at 298.15 K (Hartree): -351.147505
Heat capacity at 298.15 K (cal/mol K): 35.289
Atomization energy at 0 K (kcal/mol): -2190.308869338
Atomization energy at 298.15 K (kcal/mol): -2205.3628102481
Atomization enthalpy at 298.15 K (kcal/mol): -2218.403702286
Atomization free energy at 298.15 K (kcal/mol): -2034.8071190661