Molecule SMILES: c1cc([nH]c1)NCC#N
Rotational constants A, B, C (GHz): 6.7249, 0.74953, 0.70414
Dipole moment mu (Debye): 3.2412
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1528.5362
Zero-point vibrational energy (Hartree): 0.126355
Internal energy at 0 K (Hartree): -396.961736
Internal energy at 298.15 K (Hartree): -396.953419
Enthalpy at 298.15 K (Hartree): -396.952474
Free energy at 298.15 K (Hartree): -396.996176
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1648.84892349
Atomization energy at 298.15 K (kcal/mol): -1657.850540095
Atomization enthalpy at 298.15 K (kcal/mol): -1666.739832589
Atomization free energy at 298.15 K (kcal/mol): -1540.593580846