Molecule SMILES: O=C1C(CC#N)C2CN12
Rotational constants A, B, C (GHz): 3.43219, 1.17392, 0.96213
Dipole moment mu (Debye): 6.0926
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1174.7876
Zero-point vibrational energy (Hartree): 0.112716
Internal energy at 0 K (Hartree): -416.794501
Internal energy at 298.15 K (Hartree): -416.786599
Enthalpy at 298.15 K (Hartree): -416.785655
Free energy at 298.15 K (Hartree): -416.827768
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1556.1783943701
Atomization energy at 298.15 K (kcal/mol): -1564.551874466
Atomization enthalpy at 298.15 K (kcal/mol): -1572.848798464
Atomization free energy at 298.15 K (kcal/mol): -1453.9245478021