Molecule SMILES: c1nc(on1)NCC#N
Rotational constants A, B, C (GHz): 7.15087, 0.8011, 0.73803
Dipole moment mu (Debye): 1.9098
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1408.8841
Zero-point vibrational energy (Hartree): 0.090514
Internal energy at 0 K (Hartree): -448.930434
Internal energy at 298.15 K (Hartree): -448.922596
Enthalpy at 298.15 K (Hartree): -448.921651
Free energy at 298.15 K (Hartree): -448.964632
Heat capacity at 298.15 K (cal/mol K): 26.888
Atomization energy at 0 K (kcal/mol): -1344.269232579
Atomization energy at 298.15 K (kcal/mol): -1350.904512745
Atomization enthalpy at 298.15 K (kcal/mol): -1358.014817224
Atomization free energy at 298.15 K (kcal/mol): -1255.354344824