Molecule SMILES: CC12C=CC3C4C(C13)N24
Rotational constants A, B, C (GHz): 2.73869, 2.39479, 1.67004
Dipole moment mu (Debye): 1.5376
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 856.8419
Zero-point vibrational energy (Hartree): 0.149447
Internal energy at 0 K (Hartree): -364.754327
Internal energy at 298.15 K (Hartree): -364.747832
Enthalpy at 298.15 K (Hartree): -364.746888
Free energy at 298.15 K (Hartree): -364.784585
Heat capacity at 298.15 K (cal/mol K): 27.903
Atomization energy at 0 K (kcal/mol): -1815.906251997
Atomization energy at 298.15 K (kcal/mol): -1827.8295505061
Atomization enthalpy at 298.15 K (kcal/mol): -1837.905462519
Atomization free energy at 298.15 K (kcal/mol): -1692.2719187811