Molecule SMILES: c1ccn2c(c1)cnn2
Rotational constants A, B, C (GHz): 4.11944, 1.71794, 1.21235
Dipole moment mu (Debye): 4.6983
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 935.089
Zero-point vibrational energy (Hartree): 0.105618
Internal energy at 0 K (Hartree): -395.773752
Internal energy at 298.15 K (Hartree): -395.767955
Enthalpy at 298.15 K (Hartree): -395.767011
Free energy at 298.15 K (Hartree): -395.803803
Heat capacity at 298.15 K (cal/mol K): 23.555
Atomization energy at 0 K (kcal/mol): -1531.2298915481
Atomization energy at 298.15 K (kcal/mol): -1540.035725345
Atomization enthalpy at 298.15 K (kcal/mol): -1547.739653338
Atomization free energy at 298.15 K (kcal/mol): -1433.5913736751