Molecule SMILES: c1cn2ccoc2n1
Rotational constants A, B, C (GHz): 5.51022, 2.37482, 1.65957
Dipole moment mu (Debye): 4.1656
Isotropic polarizability alpha (Bohr^3): 60.29
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 700.1568
Zero-point vibrational energy (Hartree): 0.08746
Internal energy at 0 K (Hartree): -377.55284
Internal energy at 298.15 K (Hartree): -377.547608
Enthalpy at 298.15 K (Hartree): -377.546664
Free energy at 298.15 K (Hartree): -377.581994
Heat capacity at 298.15 K (cal/mol K): 20.746
Atomization energy at 0 K (kcal/mol): -1308.724612783
Atomization energy at 298.15 K (kcal/mol): -1316.1072561681
Atomization enthalpy at 298.15 K (kcal/mol): -1322.62581966
Atomization free energy at 298.15 K (kcal/mol): -1226.387901875