Molecule SMILES: c1nc(nnn1)C(=N)N
Rotational constants A, B, C (GHz): 4.07666, 1.34079, 1.01021
Dipole moment mu (Debye): 2.3779
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.1011
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1075.1712
Zero-point vibrational energy (Hartree): 0.090326
Internal energy at 0 K (Hartree): -445.082853
Internal energy at 298.15 K (Hartree): -445.075372
Enthalpy at 298.15 K (Hartree): -445.074428
Free energy at 298.15 K (Hartree): -445.115275
Heat capacity at 298.15 K (cal/mol K): 27.259
Atomization energy at 0 K (kcal/mol): -1279.038417011
Atomization energy at 298.15 K (kcal/mol): -1285.897090381
Atomization enthalpy at 298.15 K (kcal/mol): -1293.008022369
Atomization free energy at 298.15 K (kcal/mol): -1188.648883106