Molecule SMILES: C1C2CN3C=CC=C3C12
Rotational constants A, B, C (GHz): 3.90217, 1.58795, 1.2383
Dipole moment mu (Debye): 2.1721
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1008.337
Zero-point vibrational energy (Hartree): 0.151909
Internal energy at 0 K (Hartree): -364.844634
Internal energy at 298.15 K (Hartree): -364.838025
Enthalpy at 298.15 K (Hartree): -364.83708
Free energy at 298.15 K (Hartree): -364.875432
Heat capacity at 298.15 K (cal/mol K): 27.456
Atomization energy at 0 K (kcal/mol): -1872.57470726
Atomization energy at 298.15 K (kcal/mol): -1884.4264697431
Atomization enthalpy at 298.15 K (kcal/mol): -1894.501754247
Atomization free energy at 298.15 K (kcal/mol): -1749.279228904