Molecule SMILES: c1c([nH]nc1NC=N)N
Rotational constants A, B, C (GHz): 3.87551, 1.06559, 0.83716
Dipole moment mu (Debye): 1.4851
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1310.2147
Zero-point vibrational energy (Hartree): 0.12727
Internal energy at 0 K (Hartree): -430.26796
Internal energy at 298.15 K (Hartree): -430.259428
Enthalpy at 298.15 K (Hartree): -430.258484
Free energy at 298.15 K (Hartree): -430.301279
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -1543.456276904
Atomization energy at 298.15 K (kcal/mol): -1552.321724056
Atomization enthalpy at 298.15 K (kcal/mol): -1561.211644059
Atomization free energy at 298.15 K (kcal/mol): -1433.881282833