Molecule SMILES: Cc1nc(no1)NC=N
Rotational constants A, B, C (GHz): 5.89429, 0.95665, 0.8273
Dipole moment mu (Debye): 3.5512
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1338.7181
Zero-point vibrational energy (Hartree): 0.113178
Internal energy at 0 K (Hartree): -450.138217
Internal energy at 298.15 K (Hartree): -450.129788
Enthalpy at 298.15 K (Hartree): -450.128844
Free energy at 298.15 K (Hartree): -450.172254
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1474.312315212
Atomization energy at 298.15 K (kcal/mol): -1482.353843047
Atomization enthalpy at 298.15 K (kcal/mol): -1490.650767045
Atomization free energy at 298.15 K (kcal/mol): -1371.925436736