Molecule SMILES: OC(C#N)C(=O)OC=N
Rotational constants A, B, C (GHz): 2.79794, 1.05553, 0.83604
Dipole moment mu (Debye): 4.0206
Isotropic polarizability alpha (Bohr^3): 62.04
HOMO energy (Hartree): -0.3061
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1307.4633
Zero-point vibrational energy (Hartree): 0.086982
Internal energy at 0 K (Hartree): -489.906413
Internal energy at 298.15 K (Hartree): -489.897337
Enthalpy at 298.15 K (Hartree): -489.896393
Free energy at 298.15 K (Hartree): -489.941484
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1353.395095966
Atomization energy at 298.15 K (kcal/mol): -1359.25351999
Atomization enthalpy at 298.15 K (kcal/mol): -1366.364451978
Atomization free energy at 298.15 K (kcal/mol): -1265.132190062