Molecule SMILES: O=C1OC(C#N)C11CN1
Rotational constants A, B, C (GHz): 2.54407, 1.52167, 1.09747
Dipole moment mu (Debye): 3.1099
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2948
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1048.6769
Zero-point vibrational energy (Hartree): 0.089398
Internal energy at 0 K (Hartree): -452.740324
Internal energy at 298.15 K (Hartree): -452.732748
Enthalpy at 298.15 K (Hartree): -452.731803
Free energy at 298.15 K (Hartree): -452.772887
Heat capacity at 298.15 K (cal/mol K): 27.164
Atomization energy at 0 K (kcal/mol): -1385.848606428
Atomization energy at 298.15 K (kcal/mol): -1392.648921461
Atomization enthalpy at 298.15 K (kcal/mol): -1399.75922594
Atomization free energy at 298.15 K (kcal/mol): -1296.2679316241