Molecule SMILES: O=C(C#N)C1CC2CN12
Rotational constants A, B, C (GHz): 3.31168, 1.25735, 1.10751
Dipole moment mu (Debye): 4.124
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1094.4939
Zero-point vibrational energy (Hartree): 0.112373
Internal energy at 0 K (Hartree): -416.76947
Internal energy at 298.15 K (Hartree): -416.761522
Enthalpy at 298.15 K (Hartree): -416.760578
Free energy at 298.15 K (Hartree): -416.803141
Heat capacity at 298.15 K (cal/mol K): 28.599
Atomization energy at 0 K (kcal/mol): -1540.4712165911
Atomization energy at 298.15 K (kcal/mol): -1548.815831273
Atomization enthalpy at 298.15 K (kcal/mol): -1557.112755271
Atomization free energy at 298.15 K (kcal/mol): -1438.470883659