Molecule SMILES: C1C2C3C=CC2C13
Rotational constants A, B, C (GHz): 6.32652, 3.06022, 2.71931
Dipole moment mu (Debye): 0.0863
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 559.9461
Zero-point vibrational energy (Hartree): 0.127653
Internal energy at 0 K (Hartree): -271.323381
Internal energy at 298.15 K (Hartree): -271.318586
Enthalpy at 298.15 K (Hartree): -271.317642
Free energy at 298.15 K (Hartree): -271.351462
Heat capacity at 298.15 K (cal/mol K): 20.546
Atomization energy at 0 K (kcal/mol): -1502.126651637
Atomization energy at 298.15 K (kcal/mol): -1512.450429705
Atomization enthalpy at 298.15 K (kcal/mol): -1520.748608721
Atomization free energy at 298.15 K (kcal/mol): -1402.3740559431