Molecule SMILES: C1c2c(onc2N)CN1
Rotational constants A, B, C (GHz): 3.26958, 1.51857, 1.05444
Dipole moment mu (Debye): 3.083
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1082.9206
Zero-point vibrational energy (Hartree): 0.127613
Internal energy at 0 K (Hartree): -434.044729
Internal energy at 298.15 K (Hartree): -434.037276
Enthalpy at 298.15 K (Hartree): -434.036332
Free energy at 298.15 K (Hartree): -434.076662
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1564.251925164
Atomization energy at 298.15 K (kcal/mol): -1573.795082036
Atomization enthalpy at 298.15 K (kcal/mol): -1582.685002039
Atomization free energy at 298.15 K (kcal/mol): -1454.167393785