Molecule SMILES: CN1C(CC=O)C1C#N
Rotational constants A, B, C (GHz): 2.68792, 1.05001, 0.97594
Dipole moment mu (Debye): 3.4333
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1267.6772
Zero-point vibrational energy (Hartree): 0.133586
Internal energy at 0 K (Hartree): -417.990927
Internal energy at 298.15 K (Hartree): -417.981419
Enthalpy at 298.15 K (Hartree): -417.980475
Free energy at 298.15 K (Hartree): -418.026558
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1679.09485729
Atomization energy at 298.15 K (kcal/mol): -1688.2376634201
Atomization enthalpy at 298.15 K (kcal/mol): -1697.720579428
Atomization free energy at 298.15 K (kcal/mol): -1564.953480226