Molecule SMILES: CC1=NC2C(O1)C2C#N
Rotational constants A, B, C (GHz): 2.58942, 1.69541, 1.33706
Dipole moment mu (Debye): 3.9869
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 979.9776
Zero-point vibrational energy (Hartree): 0.113218
Internal energy at 0 K (Hartree): -416.825833
Internal energy at 298.15 K (Hartree): -416.818193
Enthalpy at 298.15 K (Hartree): -416.817249
Free energy at 298.15 K (Hartree): -416.858243
Heat capacity at 298.15 K (cal/mol K): 28.209
Atomization energy at 0 K (kcal/mol): -1575.839506358
Atomization energy at 298.15 K (kcal/mol): -1584.3773938121
Atomization enthalpy at 298.15 K (kcal/mol): -1592.67431781
Atomization free energy at 298.15 K (kcal/mol): -1473.047884577