Molecule SMILES: NC(C#N)C(=O)OC=N
Rotational constants A, B, C (GHz): 2.83446, 1.02627, 0.83818
Dipole moment mu (Debye): 2.5701
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1336.1146
Zero-point vibrational energy (Hartree): 0.099804
Internal energy at 0 K (Hartree): -470.028501
Internal energy at 298.15 K (Hartree): -470.019199
Enthalpy at 298.15 K (Hartree): -470.018255
Free energy at 298.15 K (Hartree): -470.063813
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1417.735476263
Atomization energy at 298.15 K (kcal/mol): -1424.340635997
Atomization enthalpy at 298.15 K (kcal/mol): -1432.04456399
Atomization free energy at 298.15 K (kcal/mol): -1322.886235895