Molecule SMILES: CC1(N=CNC1=N)C#N
Rotational constants A, B, C (GHz): 2.28871, 1.65413, 1.41687
Dipole moment mu (Debye): 6.5631
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 984.1867
Zero-point vibrational energy (Hartree): 0.11333
Internal energy at 0 K (Hartree): -413.021146
Internal energy at 298.15 K (Hartree): -413.012864
Enthalpy at 298.15 K (Hartree): -413.01192
Free energy at 298.15 K (Hartree): -413.053998
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -1537.525061836
Atomization energy at 298.15 K (kcal/mol): -1545.659461003
Atomization enthalpy at 298.15 K (kcal/mol): -1553.956385001
Atomization free energy at 298.15 K (kcal/mol): -1434.650608867