Molecule SMILES: OC1(CNC1C#N)C#N
Rotational constants A, B, C (GHz): 2.51824, 1.33866, 1.12513
Dipole moment mu (Debye): 4.6334
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1090.6868
Zero-point vibrational energy (Hartree): 0.100311
Internal energy at 0 K (Hartree): -432.848139
Internal energy at 298.15 K (Hartree): -432.839562
Enthalpy at 298.15 K (Hartree): -432.838618
Free energy at 298.15 K (Hartree): -432.881621
Heat capacity at 298.15 K (cal/mol K): 30.548
Atomization energy at 0 K (kcal/mol): -1441.232550768
Atomization energy at 298.15 K (kcal/mol): -1448.293282036
Atomization enthalpy at 298.15 K (kcal/mol): -1455.997210029
Atomization free energy at 298.15 K (kcal/mol): -1345.490992602