Molecule SMILES: CC(C#N)C(=O)OC=N
Rotational constants A, B, C (GHz): 2.72243, 1.06424, 0.82733
Dipole moment mu (Debye): 3.6806
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1357.3161
Zero-point vibrational energy (Hartree): 0.110556
Internal energy at 0 K (Hartree): -453.987935
Internal energy at 298.15 K (Hartree): -453.978462
Enthalpy at 298.15 K (Hartree): -453.977518
Free energy at 298.15 K (Hartree): -454.023728
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1540.884117513
Atomization energy at 298.15 K (kcal/mol): -1548.271153461
Atomization enthalpy at 298.15 K (kcal/mol): -1556.568077459
Atomization free energy at 298.15 K (kcal/mol): -1439.959335007