Molecule SMILES: CC12C=CC34CC(C13)C24
Rotational constants A, B, C (GHz): 3.09243, 2.00126, 1.44367
Dipole moment mu (Debye): 0.0816
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 941.049
Zero-point vibrational energy (Hartree): 0.159875
Internal energy at 0 K (Hartree): -348.651308
Internal energy at 298.15 K (Hartree): -348.644465
Enthalpy at 298.15 K (Hartree): -348.643521
Free energy at 298.15 K (Hartree): -348.681867
Heat capacity at 298.15 K (cal/mol K): 29.423
Atomization energy at 0 K (kcal/mol): -1899.86507367
Atomization energy at 298.15 K (kcal/mol): -1912.4591793001
Atomization enthalpy at 298.15 K (kcal/mol): -1923.128087318
Atomization free energy at 298.15 K (kcal/mol): -1770.0422466961