Molecule SMILES: NC1=CN=NOC1=N
Rotational constants A, B, C (GHz): 3.53417, 2.324, 1.40204
Dipole moment mu (Debye): 4.3611
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 795.3921
Zero-point vibrational energy (Hartree): 0.083642
Internal energy at 0 K (Hartree): -410.810034
Internal energy at 298.15 K (Hartree): -410.802969
Enthalpy at 298.15 K (Hartree): -410.802025
Free energy at 298.15 K (Hartree): -410.841209
Heat capacity at 298.15 K (cal/mol K): 26.011
Atomization energy at 0 K (kcal/mol): -1172.565199927
Atomization energy at 298.15 K (kcal/mol): -1178.796364297
Atomization enthalpy at 298.15 K (kcal/mol): -1185.314927789
Atomization free energy at 298.15 K (kcal/mol): -1090.88047087