Molecule SMILES: c1c(c(no1)CN)C#N
Rotational constants A, B, C (GHz): 2.04118, 1.74832, 0.99535
Dipole moment mu (Debye): 2.238
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1120.8132
Zero-point vibrational energy (Hartree): 0.102405
Internal energy at 0 K (Hartree): -432.866033
Internal energy at 298.15 K (Hartree): -432.858012
Enthalpy at 298.15 K (Hartree): -432.857068
Free energy at 298.15 K (Hartree): -432.899331
Heat capacity at 298.15 K (cal/mol K): 28.557
Atomization energy at 0 K (kcal/mol): -1452.461196814
Atomization energy at 298.15 K (kcal/mol): -1459.870823086
Atomization enthalpy at 298.15 K (kcal/mol): -1467.574751079
Atomization free energy at 298.15 K (kcal/mol): -1356.604176992