Molecule SMILES: c1c(onn1)CCC#N
Rotational constants A, B, C (GHz): 7.19815, 0.73141, 0.68882
Dipole moment mu (Debye): 1.7612
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1507.5521
Zero-point vibrational energy (Hartree): 0.10091
Internal energy at 0 K (Hartree): -432.862313
Internal energy at 298.15 K (Hartree): -432.854313
Enthalpy at 298.15 K (Hartree): -432.853369
Free energy at 298.15 K (Hartree): -432.896326
Heat capacity at 298.15 K (cal/mol K): 27.706
Atomization energy at 0 K (kcal/mol): -1450.126863334
Atomization energy at 298.15 K (kcal/mol): -1457.549667295
Atomization enthalpy at 298.15 K (kcal/mol): -1465.253595288
Atomization free energy at 298.15 K (kcal/mol): -1354.718512447