Molecule SMILES: c1c(nnnn1)N
Rotational constants A, B, C (GHz): 6.34914, 2.86364, 1.974
Dipole moment mu (Debye): 6.5881
Isotropic polarizability alpha (Bohr^3): 51.77
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 582.1207
Zero-point vibrational energy (Hartree): 0.067209
Internal energy at 0 K (Hartree): -351.628383
Internal energy at 298.15 K (Hartree): -351.622585
Enthalpy at 298.15 K (Hartree): -351.621641
Free energy at 298.15 K (Hartree): -351.657887
Heat capacity at 298.15 K (cal/mol K): 20.617
Atomization energy at 0 K (kcal/mol): -950.497294935
Atomization energy at 298.15 K (kcal/mol): -955.745780211
Atomization enthalpy at 298.15 K (kcal/mol): -961.078979202
Atomization free energy at 298.15 K (kcal/mol): -883.524514383