Molecule SMILES: OC(C#N)C1CC2CN12
Rotational constants A, B, C (GHz): 2.94809, 1.26002, 0.99052
Dipole moment mu (Debye): 4.3362
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1181.4183
Zero-point vibrational energy (Hartree): 0.136051
Internal energy at 0 K (Hartree): -417.956727
Internal energy at 298.15 K (Hartree): -417.948314
Enthalpy at 298.15 K (Hartree): -417.94737
Free energy at 298.15 K (Hartree): -417.990284
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1657.63404949
Atomization energy at 298.15 K (kcal/mol): -1667.463977975
Atomization enthalpy at 298.15 K (kcal/mol): -1676.946893983
Atomization free energy at 298.15 K (kcal/mol): -1542.19121876