Molecule SMILES: C1C2C3C4C=CCC13N24
Rotational constants A, B, C (GHz): 3.5479, 1.9882, 1.52204
Dipole moment mu (Debye): 1.6559
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 884.5004
Zero-point vibrational energy (Hartree): 0.150656
Internal energy at 0 K (Hartree): -364.727519
Internal energy at 298.15 K (Hartree): -364.72146
Enthalpy at 298.15 K (Hartree): -364.720516
Free energy at 298.15 K (Hartree): -364.757434
Heat capacity at 298.15 K (cal/mol K): 26.465
Atomization energy at 0 K (kcal/mol): -1799.083990725
Atomization energy at 298.15 K (kcal/mol): -1811.2808831581
Atomization enthalpy at 298.15 K (kcal/mol): -1821.356795171
Atomization free energy at 298.15 K (kcal/mol): -1675.2344219221