Molecule SMILES: C1CC11C=C2CC3C2C13
Rotational constants A, B, C (GHz): 3.98395, 1.45847, 1.33901
Dipole moment mu (Debye): 0.9632
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1016.7877
Zero-point vibrational energy (Hartree): 0.16021
Internal energy at 0 K (Hartree): -348.636555
Internal energy at 298.15 K (Hartree): -348.629672
Enthalpy at 298.15 K (Hartree): -348.628728
Free energy at 298.15 K (Hartree): -348.66744
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -1890.607433393
Atomization energy at 298.15 K (kcal/mol): -1903.1764386631
Atomization enthalpy at 298.15 K (kcal/mol): -1913.845346681
Atomization free energy at 298.15 K (kcal/mol): -1760.9891743531