Molecule SMILES: C1C=CC(N1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.22262, 1.62436, 1.21822
Dipole moment mu (Debye): 5.1458
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1036.7455
Zero-point vibrational energy (Hartree): 0.101722
Internal energy at 0 K (Hartree): -395.736825
Internal energy at 298.15 K (Hartree): -395.728844
Enthalpy at 298.15 K (Hartree): -395.7279
Free energy at 298.15 K (Hartree): -395.76965
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1508.057866705
Atomization energy at 298.15 K (kcal/mol): -1515.493220846
Atomization enthalpy at 298.15 K (kcal/mol): -1523.197148839
Atomization free energy at 298.15 K (kcal/mol): -1412.160058798