Molecule SMILES: c1nc(c(o1)N=CN)N
Rotational constants A, B, C (GHz): 3.52389, 1.09559, 0.837
Dipole moment mu (Debye): 3.8832
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1300.8574
Zero-point vibrational energy (Hartree): 0.114268
Internal energy at 0 K (Hartree): -450.164022
Internal energy at 298.15 K (Hartree): -450.155709
Enthalpy at 298.15 K (Hartree): -450.154765
Free energy at 298.15 K (Hartree): -450.19698
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1490.505184957
Atomization energy at 298.15 K (kcal/mol): -1498.619503836
Atomization enthalpy at 298.15 K (kcal/mol): -1506.916427834
Atomization free energy at 298.15 K (kcal/mol): -1387.44122427