Molecule SMILES: C1NC1C1=CN=NC=N1
Rotational constants A, B, C (GHz): 4.62987, 1.16185, 0.9949
Dipole moment mu (Debye): 4.5302
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1147.598
Zero-point vibrational energy (Hartree): 0.115298
Internal energy at 0 K (Hartree): -412.966909
Internal energy at 298.15 K (Hartree): -412.959857
Enthalpy at 298.15 K (Hartree): -412.958913
Free energy at 298.15 K (Hartree): -412.999043
Heat capacity at 298.15 K (cal/mol K): 26.121
Atomization energy at 0 K (kcal/mol): -1503.490856203
Atomization energy at 298.15 K (kcal/mol): -1512.39709144
Atomization enthalpy at 298.15 K (kcal/mol): -1520.694015438
Atomization free energy at 298.15 K (kcal/mol): -1400.165851772