Molecule SMILES: OC1C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.50939, 2.43887, 1.959
Dipole moment mu (Debye): 1.2971
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 754.9497
Zero-point vibrational energy (Hartree): 0.156847
Internal energy at 0 K (Hartree): -347.766197
Internal energy at 298.15 K (Hartree): -347.760127
Enthalpy at 298.15 K (Hartree): -347.759183
Free energy at 298.15 K (Hartree): -347.795889
Heat capacity at 298.15 K (cal/mol K): 25.83
Atomization energy at 0 K (kcal/mol): -1739.131153356
Atomization energy at 298.15 K (kcal/mol): -1751.320515681
Atomization enthalpy at 298.15 K (kcal/mol): -1761.397055203
Atomization free energy at 298.15 K (kcal/mol): -1617.635370812