Molecule SMILES: CNc1c[nH]c(=NC)o1
Rotational constants A, B, C (GHz): 3.01149, 1.16361, 0.87019
Dipole moment mu (Debye): 3.8253
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1339.596
Zero-point vibrational energy (Hartree): 0.147282
Internal energy at 0 K (Hartree): -435.272698
Internal energy at 298.15 K (Hartree): -435.2631
Enthalpy at 298.15 K (Hartree): -435.262156
Free energy at 298.15 K (Hartree): -435.307731
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1706.961904471
Atomization energy at 298.15 K (kcal/mol): -1716.936160026
Atomization enthalpy at 298.15 K (kcal/mol): -1727.012072039
Atomization free energy at 298.15 K (kcal/mol): -1585.45168922