Molecule SMILES: c1cn2c(cn1)ncn2
Rotational constants A, B, C (GHz): 4.21664, 1.77829, 1.25079
Dipole moment mu (Debye): 1.7038
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 896.3601
Zero-point vibrational energy (Hartree): 0.094717
Internal energy at 0 K (Hartree): -411.846634
Internal energy at 298.15 K (Hartree): -411.841071
Enthalpy at 298.15 K (Hartree): -411.840127
Free energy at 298.15 K (Hartree): -411.876549
Heat capacity at 298.15 K (cal/mol K): 22.051
Atomization energy at 0 K (kcal/mol): -1428.359831142
Atomization energy at 298.15 K (kcal/mol): -1436.423321792
Atomization enthalpy at 298.15 K (kcal/mol): -1443.53425378
Atomization free energy at 298.15 K (kcal/mol): -1337.013346012