Molecule SMILES: C(=N)Nc1c(onn1)N
Rotational constants A, B, C (GHz): 3.27082, 1.41323, 1.00818
Dipole moment mu (Debye): 4.5868
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1089.345
Zero-point vibrational energy (Hartree): 0.102205
Internal energy at 0 K (Hartree): -466.169579
Internal energy at 298.15 K (Hartree): -466.161838
Enthalpy at 298.15 K (Hartree): -466.160894
Free energy at 298.15 K (Hartree): -466.201978
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1345.388081126
Atomization energy at 298.15 K (kcal/mol): -1352.9721549
Atomization enthalpy at 298.15 K (kcal/mol): -1360.676082893
Atomization free energy at 298.15 K (kcal/mol): -1248.350716875