Molecule SMILES: c1c(ncnc1N)N
Rotational constants A, B, C (GHz): 4.22297, 1.86398, 1.29502
Dipole moment mu (Debye): 3.4247
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 883.1978
Zero-point vibrational energy (Hartree): 0.110928
Internal energy at 0 K (Hartree): -374.979651
Internal energy at 298.15 K (Hartree): -374.972839
Enthalpy at 298.15 K (Hartree): -374.971895
Free energy at 298.15 K (Hartree): -375.010171
Heat capacity at 298.15 K (cal/mol K): 26.799
Atomization energy at 0 K (kcal/mol): -1415.334626829
Atomization energy at 298.15 K (kcal/mol): -1423.502283973
Atomization enthalpy at 298.15 K (kcal/mol): -1431.206839475
Atomization free energy at 298.15 K (kcal/mol): -1320.123941277