Molecule SMILES: O=C(C#N)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.99036, 1.01298, 0.85895
Dipole moment mu (Debye): 3.125
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.1391
HOMO-LUMO gap (Hartree): 0.1429
Electronic spatial extent r2 (Bohr^2): 1262.8912
Zero-point vibrational energy (Hartree): 0.088051
Internal energy at 0 K (Hartree): -452.73578
Internal energy at 298.15 K (Hartree): -452.727298
Enthalpy at 298.15 K (Hartree): -452.726354
Free energy at 298.15 K (Hartree): -452.770168
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1382.997205532
Atomization energy at 298.15 K (kcal/mol): -1389.228997411
Atomization enthalpy at 298.15 K (kcal/mol): -1396.339929399
Atomization free energy at 298.15 K (kcal/mol): -1294.561734653