Molecule SMILES: C1Cc2c(onc2N)C1
Rotational constants A, B, C (GHz): 3.18105, 1.51131, 1.0486
Dipole moment mu (Debye): 3.5507
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1110.8528
Zero-point vibrational energy (Hartree): 0.139247
Internal energy at 0 K (Hartree): -418.013215
Internal energy at 298.15 K (Hartree): -418.005754
Enthalpy at 298.15 K (Hartree): -418.004809
Free energy at 298.15 K (Hartree): -418.045095
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1693.080777882
Atomization energy at 298.15 K (kcal/mol): -1703.508094935
Atomization enthalpy at 298.15 K (kcal/mol): -1712.990383434
Atomization free energy at 298.15 K (kcal/mol): -1576.585614559