Molecule SMILES: C1C2CN1C1=CON=C21
Rotational constants A, B, C (GHz): 4.19096, 1.64324, 1.41915
Dipole moment mu (Debye): 2.8753
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 891.4736
Zero-point vibrational energy (Hartree): 0.11626
Internal energy at 0 K (Hartree): -416.721863
Internal energy at 298.15 K (Hartree): -416.716127
Enthalpy at 298.15 K (Hartree): -416.715183
Free energy at 298.15 K (Hartree): -416.751825
Heat capacity at 298.15 K (cal/mol K): 24.006
Atomization energy at 0 K (kcal/mol): -1510.597395628
Atomization energy at 298.15 K (kcal/mol): -1520.330060218
Atomization enthalpy at 298.15 K (kcal/mol): -1528.626984216
Atomization free energy at 298.15 K (kcal/mol): -1406.269631815