Molecule SMILES: C1C2C=CC11NC1C=C2
Rotational constants A, B, C (GHz): 2.6034, 2.24211, 1.65246
Dipole moment mu (Debye): 1.6195
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 871.5713
Zero-point vibrational energy (Hartree): 0.151236
Internal energy at 0 K (Hartree): -364.757139
Internal energy at 298.15 K (Hartree): -364.750835
Enthalpy at 298.15 K (Hartree): -364.749891
Free energy at 298.15 K (Hartree): -364.787197
Heat capacity at 298.15 K (cal/mol K): 27.646
Atomization energy at 0 K (kcal/mol): -1817.670807305
Atomization energy at 298.15 K (kcal/mol): -1829.7139600331
Atomization enthalpy at 298.15 K (kcal/mol): -1839.789872046
Atomization free energy at 298.15 K (kcal/mol): -1693.9109722891