Molecule SMILES: NC1C(C#N)C1(O)C#N
Rotational constants A, B, C (GHz): 2.64875, 1.25227, 1.0846
Dipole moment mu (Debye): 1.6943
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1118.4718
Zero-point vibrational energy (Hartree): 0.100036
Internal energy at 0 K (Hartree): -432.859867
Internal energy at 298.15 K (Hartree): -432.850866
Enthalpy at 298.15 K (Hartree): -432.849921
Free energy at 298.15 K (Hartree): -432.893585
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1448.59197632
Atomization energy at 298.15 K (kcal/mol): -1455.386643772
Atomization enthalpy at 298.15 K (kcal/mol): -1463.089944256
Atomization free energy at 298.15 K (kcal/mol): -1352.998510278