Molecule SMILES: c1cn2cc(oc2n1)N
Rotational constants A, B, C (GHz): 5.39579, 1.35572, 1.08499
Dipole moment mu (Debye): 5.0915
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1031.8322
Zero-point vibrational energy (Hartree): 0.103977
Internal energy at 0 K (Hartree): -432.898142
Internal energy at 298.15 K (Hartree): -432.891263
Enthalpy at 298.15 K (Hartree): -432.890319
Free energy at 298.15 K (Hartree): -432.929248
Heat capacity at 298.15 K (cal/mol K): 26.791
Atomization energy at 0 K (kcal/mol): -1472.609883295
Atomization energy at 298.15 K (kcal/mol): -1480.736124845
Atomization enthalpy at 298.15 K (kcal/mol): -1488.440052838
Atomization free energy at 298.15 K (kcal/mol): -1375.377363745