Molecule SMILES: C1C=CC2C3C=CC2N13
Rotational constants A, B, C (GHz): 3.90391, 1.68667, 1.51652
Dipole moment mu (Debye): 1.0662
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 912.5094
Zero-point vibrational energy (Hartree): 0.150671
Internal energy at 0 K (Hartree): -364.761507
Internal energy at 298.15 K (Hartree): -364.755298
Enthalpy at 298.15 K (Hartree): -364.754354
Free energy at 298.15 K (Hartree): -364.791533
Heat capacity at 298.15 K (cal/mol K): 27.177
Atomization energy at 0 K (kcal/mol): -1820.4117666171
Atomization energy at 298.15 K (kcal/mol): -1832.5145327001
Atomization enthalpy at 298.15 K (kcal/mol): -1842.590444713
Atomization free energy at 298.15 K (kcal/mol): -1696.6318513131