Molecule SMILES: C1CC23C=CC(C=C2)C13
Rotational constants A, B, C (GHz): 2.98024, 1.9268, 1.74622
Dipole moment mu (Debye): 0.0731
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 887.0033
Zero-point vibrational energy (Hartree): 0.162211
Internal energy at 0 K (Hartree): -348.695513
Internal energy at 298.15 K (Hartree): -348.689238
Enthalpy at 298.15 K (Hartree): -348.688294
Free energy at 298.15 K (Hartree): -348.725458
Heat capacity at 298.15 K (cal/mol K): 28.266
Atomization energy at 0 K (kcal/mol): -1927.604109015
Atomization energy at 298.15 K (kcal/mol): -1940.5546397571
Atomization enthalpy at 298.15 K (kcal/mol): -1951.223547775
Atomization free energy at 298.15 K (kcal/mol): -1797.3959915151