Molecule SMILES: C1C2C3C4C=CC2C4N13
Rotational constants A, B, C (GHz): 3.76034, 2.011, 1.74156
Dipole moment mu (Debye): 1.4977
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 827.0681
Zero-point vibrational energy (Hartree): 0.152487
Internal energy at 0 K (Hartree): -364.764316
Internal energy at 298.15 K (Hartree): -364.758841
Enthalpy at 298.15 K (Hartree): -364.757896
Free energy at 298.15 K (Hartree): -364.793712
Heat capacity at 298.15 K (cal/mol K): 24.799
Atomization energy at 0 K (kcal/mol): -1822.1744393981
Atomization energy at 298.15 K (kcal/mol): -1834.7377970871
Atomization enthalpy at 298.15 K (kcal/mol): -1844.813081591
Atomization free energy at 298.15 K (kcal/mol): -1697.9991934241