Molecule SMILES: CNc1nc(on1)N
Rotational constants A, B, C (GHz): 7.16644, 1.32209, 1.12732
Dipole moment mu (Debye): 2.19
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1013.0074
Zero-point vibrational energy (Hartree): 0.10867
Internal energy at 0 K (Hartree): -412.04967
Internal energy at 298.15 K (Hartree): -412.042029
Enthalpy at 298.15 K (Hartree): -412.041084
Free energy at 298.15 K (Hartree): -412.081512
Heat capacity at 298.15 K (cal/mol K): 27.646
Atomization energy at 0 K (kcal/mol): -1322.596326737
Atomization energy at 298.15 K (kcal/mol): -1330.243151411
Atomization enthalpy at 298.15 K (kcal/mol): -1337.947079404
Atomization free energy at 298.15 K (kcal/mol): -1227.959184411