Molecule SMILES: O=C1CC(C#N)C2CN12
Rotational constants A, B, C (GHz): 3.49931, 1.27538, 1.0602
Dipole moment mu (Debye): 1.6008
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1087.602
Zero-point vibrational energy (Hartree): 0.113763
Internal energy at 0 K (Hartree): -416.824999
Internal energy at 298.15 K (Hartree): -416.817503
Enthalpy at 298.15 K (Hartree): -416.816559
Free energy at 298.15 K (Hartree): -416.857721
Heat capacity at 298.15 K (cal/mol K): 27.809
Atomization energy at 0 K (kcal/mol): -1575.316163852
Atomization energy at 298.15 K (kcal/mol): -1583.944412602
Atomization enthalpy at 298.15 K (kcal/mol): -1592.2413366
Atomization free energy at 298.15 K (kcal/mol): -1472.720324879