Molecule SMILES: N=C1OC(C#N)C11CO1
Rotational constants A, B, C (GHz): 2.53493, 1.52529, 1.09395
Dipole moment mu (Debye): 1.1287
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.2975
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1053.8948
Zero-point vibrational energy (Hartree): 0.088394
Internal energy at 0 K (Hartree): -452.713996
Internal energy at 298.15 K (Hartree): -452.706357
Enthalpy at 298.15 K (Hartree): -452.705413
Free energy at 298.15 K (Hartree): -452.746601
Heat capacity at 298.15 K (cal/mol K): 27.571
Atomization energy at 0 K (kcal/mol): -1369.327549476
Atomization energy at 298.15 K (kcal/mol): -1376.0883314421
Atomization enthalpy at 298.15 K (kcal/mol): -1383.19926343
Atomization free energy at 298.15 K (kcal/mol): -1279.77323005