Molecule SMILES: C1C=CC2C3C=CC2C13
Rotational constants A, B, C (GHz): 3.80216, 1.63005, 1.47127
Dipole moment mu (Debye): 0.3684
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 946.9153
Zero-point vibrational energy (Hartree): 0.162955
Internal energy at 0 K (Hartree): -348.735808
Internal energy at 298.15 K (Hartree): -348.729523
Enthalpy at 298.15 K (Hartree): -348.728579
Free energy at 298.15 K (Hartree): -348.765916
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1952.8895841701
Atomization energy at 298.15 K (kcal/mol): -1965.833839822
Atomization enthalpy at 298.15 K (kcal/mol): -1976.50274784
Atomization free energy at 298.15 K (kcal/mol): -1822.7837506371