Molecule SMILES: CC1C2C=CC(C#N)N12
Rotational constants A, B, C (GHz): 2.6487, 1.66052, 1.33596
Dipole moment mu (Debye): 4.0333
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 995.1807
Zero-point vibrational energy (Hartree): 0.136916
Internal energy at 0 K (Hartree): -380.858178
Internal energy at 298.15 K (Hartree): -380.850406
Enthalpy at 298.15 K (Hartree): -380.849462
Free energy at 298.15 K (Hartree): -380.890232
Heat capacity at 298.15 K (cal/mol K): 29.971
Atomization energy at 0 K (kcal/mol): -1732.4695178121
Atomization energy at 298.15 K (kcal/mol): -1742.7023070751
Atomization enthalpy at 298.15 K (kcal/mol): -1752.185223083
Atomization free energy at 298.15 K (kcal/mol): -1616.3395647271