Molecule SMILES: CC12C3C4C3C1C=CC24
Rotational constants A, B, C (GHz): 2.44079, 2.28307, 1.80771
Dipole moment mu (Debye): 0.2797
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 877.6318
Zero-point vibrational energy (Hartree): 0.161394
Internal energy at 0 K (Hartree): -348.71368
Internal energy at 298.15 K (Hartree): -348.707058
Enthalpy at 298.15 K (Hartree): -348.706113
Free energy at 298.15 K (Hartree): -348.744061
Heat capacity at 298.15 K (cal/mol K): 28.637
Atomization energy at 0 K (kcal/mol): -1939.0040650181
Atomization energy at 298.15 K (kcal/mol): -1951.7368501371
Atomization enthalpy at 298.15 K (kcal/mol): -1962.405130646
Atomization free energy at 298.15 K (kcal/mol): -1809.069541442