Molecule SMILES: c1cc2c(nc1)CCN2
Rotational constants A, B, C (GHz): 3.67895, 1.58558, 1.13099
Dipole moment mu (Debye): 2.8174
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1044.1652
Zero-point vibrational energy (Hartree): 0.141045
Internal energy at 0 K (Hartree): -380.942521
Internal energy at 298.15 K (Hartree): -380.935905
Enthalpy at 298.15 K (Hartree): -380.934961
Free energy at 298.15 K (Hartree): -380.973365
Heat capacity at 298.15 K (cal/mol K): 26.875
Atomization energy at 0 K (kcal/mol): -1785.395509399
Atomization energy at 298.15 K (kcal/mol): -1796.3536990661
Atomization enthalpy at 298.15 K (kcal/mol): -1805.836615074
Atomization free energy at 298.15 K (kcal/mol): -1668.506270424