Molecule SMILES: OC1CNC2=C1C=CN2
Rotational constants A, B, C (GHz): 3.03384, 1.5786, 1.13388
Dipole moment mu (Debye): 3.1413
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.1804
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1053.7312
Zero-point vibrational energy (Hartree): 0.139332
Internal energy at 0 K (Hartree): -418.026671
Internal energy at 298.15 K (Hartree): -418.019054
Enthalpy at 298.15 K (Hartree): -418.01811
Free energy at 298.15 K (Hartree): -418.058693
Heat capacity at 298.15 K (cal/mol K): 29.915
Atomization energy at 0 K (kcal/mol): -1701.5245389861
Atomization energy at 298.15 K (kcal/mol): -1711.853964635
Atomization enthalpy at 298.15 K (kcal/mol): -1721.336880643
Atomization free energy at 298.15 K (kcal/mol): -1585.118481941