Molecule SMILES: c1cncc2c1non2
Rotational constants A, B, C (GHz): 4.12025, 1.70249, 1.2047
Dipole moment mu (Debye): 1.991
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.1065
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 907.0952
Zero-point vibrational energy (Hartree): 0.081005
Internal energy at 0 K (Hartree): -431.651758
Internal energy at 298.15 K (Hartree): -431.646144
Enthalpy at 298.15 K (Hartree): -431.645199
Free energy at 298.15 K (Hartree): -431.681768
Heat capacity at 298.15 K (cal/mol K): 22.064
Atomization energy at 0 K (kcal/mol): -1318.344325753
Atomization energy at 298.15 K (kcal/mol): -1325.4872607
Atomization enthalpy at 298.15 K (kcal/mol): -1332.004569174
Atomization free energy at 298.15 K (kcal/mol): -1233.795018111