Molecule SMILES: C(C#N)OC(=O)C#N
Rotational constants A, B, C (GHz): 5.63518, 1.0399, 0.88274
Dipole moment mu (Debye): 2.5353
Isotropic polarizability alpha (Bohr^3): 54.67
HOMO energy (Hartree): -0.342
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1151.7647
Zero-point vibrational energy (Hartree): 0.059158
Internal energy at 0 K (Hartree): -413.485887
Internal energy at 298.15 K (Hartree): -413.478233
Enthalpy at 298.15 K (Hartree): -413.477289
Free energy at 298.15 K (Hartree): -413.519385
Heat capacity at 298.15 K (cal/mol K): 24.726
Atomization energy at 0 K (kcal/mol): -1130.3777698571
Atomization energy at 298.15 K (kcal/mol): -1134.462853447
Atomization enthalpy at 298.15 K (kcal/mol): -1139.795424929
Atomization free energy at 298.15 K (kcal/mol): -1063.881896145