Molecule SMILES: c1c(c(no1)N)CC#N
Rotational constants A, B, C (GHz): 3.24422, 1.25973, 0.9819
Dipole moment mu (Debye): 2.6818
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1132.4948
Zero-point vibrational energy (Hartree): 0.102203
Internal energy at 0 K (Hartree): -432.874874
Internal energy at 298.15 K (Hartree): -432.866988
Enthalpy at 298.15 K (Hartree): -432.866044
Free energy at 298.15 K (Hartree): -432.907863
Heat capacity at 298.15 K (cal/mol K): 28.793
Atomization energy at 0 K (kcal/mol): -1458.009003883
Atomization energy at 298.15 K (kcal/mol): -1465.50334387
Atomization enthalpy at 298.15 K (kcal/mol): -1473.207271863
Atomization free energy at 298.15 K (kcal/mol): -1361.95808378