Molecule SMILES: c1c(c(on1)N)N2CC2
Rotational constants A, B, C (GHz): 3.11809, 1.34391, 1.01338
Dipole moment mu (Debye): 3.4435
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1146.4448
Zero-point vibrational energy (Hartree): 0.125289
Internal energy at 0 K (Hartree): -434.021068
Internal energy at 298.15 K (Hartree): -434.013183
Enthalpy at 298.15 K (Hartree): -434.012239
Free energy at 298.15 K (Hartree): -434.054038
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1549.404434715
Atomization energy at 298.15 K (kcal/mol): -1558.676507699
Atomization enthalpy at 298.15 K (kcal/mol): -1567.5664277021
Atomization free energy at 298.15 K (kcal/mol): -1439.970630169