Molecule SMILES: NC1(C#N)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.66073, 1.2401, 1.08495
Dipole moment mu (Debye): 1.6606
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1116.9581
Zero-point vibrational energy (Hartree): 0.100613
Internal energy at 0 K (Hartree): -432.863811
Internal energy at 298.15 K (Hartree): -432.855117
Enthalpy at 298.15 K (Hartree): -432.854173
Free energy at 298.15 K (Hartree): -432.89718
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1451.066871816
Atomization energy at 298.15 K (kcal/mol): -1458.054184531
Atomization enthalpy at 298.15 K (kcal/mol): -1465.758112524
Atomization free energy at 298.15 K (kcal/mol): -1355.254405133