Molecule SMILES: CCC1(CC1)C2CC2
Rotational constants A, B, C (GHz): 3.06146, 1.53645, 1.24346
Dipole moment mu (Debye): 0.1441
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1099.8258
Zero-point vibrational energy (Hartree): 0.200265
Internal energy at 0 K (Hartree): -313.044068
Internal energy at 298.15 K (Hartree): -313.035321
Enthalpy at 298.15 K (Hartree): -313.034377
Free energy at 298.15 K (Hartree): -313.077554
Heat capacity at 298.15 K (cal/mol K): 33.697
Atomization energy at 0 K (kcal/mol): -2049.48831963
Atomization energy at 298.15 K (kcal/mol): -2063.5526788471
Atomization enthalpy at 298.15 K (kcal/mol): -2076.001202389
Atomization free energy at 298.15 K (kcal/mol): -1903.8874063601