Molecule SMILES: CNC(=N)c1nc[nH]n1
Rotational constants A, B, C (GHz): 4.50202, 1.07462, 0.87266
Dipole moment mu (Debye): 5.3456
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1280.3015
Zero-point vibrational energy (Hartree): 0.127119
Internal energy at 0 K (Hartree): -430.280873
Internal energy at 298.15 K (Hartree): -430.272362
Enthalpy at 298.15 K (Hartree): -430.271418
Free energy at 298.15 K (Hartree): -430.314793
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1551.559300621
Atomization energy at 298.15 K (kcal/mol): -1560.437925462
Atomization enthalpy at 298.15 K (kcal/mol): -1569.327845465
Atomization free energy at 298.15 K (kcal/mol): -1442.361439459