Molecule SMILES: c1cc(n2c1CC2)N
Rotational constants A, B, C (GHz): 3.78676, 2.16715, 1.41325
Dipole moment mu (Debye): 1.5784
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.1717
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 861.4064
Zero-point vibrational energy (Hartree): 0.133153
Internal energy at 0 K (Hartree): -342.779527
Internal energy at 298.15 K (Hartree): -342.772415
Enthalpy at 298.15 K (Hartree): -342.77147
Free energy at 298.15 K (Hartree): -342.810991
Heat capacity at 298.15 K (cal/mol K): 26.753
Atomization energy at 0 K (kcal/mol): -1586.963358401
Atomization energy at 298.15 K (kcal/mol): -1596.7211233511
Atomization enthalpy at 298.15 K (kcal/mol): -1605.611043354
Atomization free energy at 298.15 K (kcal/mol): -1479.590293411