Molecule SMILES: C1C2C=CC3C=CC2C13
Rotational constants A, B, C (GHz): 2.74229, 2.16674, 1.84045
Dipole moment mu (Debye): 0.0741
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 856.1305
Zero-point vibrational energy (Hartree): 0.163764
Internal energy at 0 K (Hartree): -348.746521
Internal energy at 298.15 K (Hartree): -348.740494
Enthalpy at 298.15 K (Hartree): -348.73955
Free energy at 298.15 K (Hartree): -348.776305
Heat capacity at 298.15 K (cal/mol K): 27.072
Atomization energy at 0 K (kcal/mol): -1959.612088087
Atomization energy at 298.15 K (kcal/mol): -1972.7182410611
Atomization enthalpy at 298.15 K (kcal/mol): -1983.387149079
Atomization free energy at 298.15 K (kcal/mol): -1829.302941638