Molecule SMILES: CC1CC(C1)C1CC1
Rotational constants A, B, C (GHz): 5.30345, 1.06298, 1.00284
Dipole moment mu (Debye): 0.0942
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3511
Electronic spatial extent r2 (Bohr^2): 1275.8063
Zero-point vibrational energy (Hartree): 0.200707
Internal energy at 0 K (Hartree): -313.051919
Internal energy at 298.15 K (Hartree): -313.043422
Enthalpy at 298.15 K (Hartree): -313.042478
Free energy at 298.15 K (Hartree): -313.085119
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -2054.414892789
Atomization energy at 298.15 K (kcal/mol): -2068.6361292561
Atomization enthalpy at 298.15 K (kcal/mol): -2081.084652798
Atomization free energy at 298.15 K (kcal/mol): -1908.6345119451