Molecule SMILES: c1c(con1)CCC#N
Rotational constants A, B, C (GHz): 6.80909, 0.6988, 0.66353
Dipole moment mu (Debye): 1.2686
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1576.0065
Zero-point vibrational energy (Hartree): 0.113558
Internal energy at 0 K (Hartree): -416.816654
Internal energy at 298.15 K (Hartree): -416.808637
Enthalpy at 298.15 K (Hartree): -416.807693
Free energy at 298.15 K (Hartree): -416.850799
Heat capacity at 298.15 K (cal/mol K): 28.088
Atomization energy at 0 K (kcal/mol): -1570.0796012471
Atomization energy at 298.15 K (kcal/mol): -1578.380917808
Atomization enthalpy at 298.15 K (kcal/mol): -1586.677841806
Atomization free energy at 298.15 K (kcal/mol): -1468.376707581