Molecule SMILES: O=C1OCC2(CN12)C#N
Rotational constants A, B, C (GHz): 3.95342, 1.25786, 1.12785
Dipole moment mu (Debye): 3.666
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.3028
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1032.5513
Zero-point vibrational energy (Hartree): 0.090263
Internal energy at 0 K (Hartree): -452.763328
Internal energy at 298.15 K (Hartree): -452.756224
Enthalpy at 298.15 K (Hartree): -452.75528
Free energy at 298.15 K (Hartree): -452.795191
Heat capacity at 298.15 K (cal/mol K): 26.067
Atomization energy at 0 K (kcal/mol): -1400.2838234641
Atomization energy at 298.15 K (kcal/mol): -1407.380322745
Atomization enthalpy at 298.15 K (kcal/mol): -1414.4912547331
Atomization free energy at 298.15 K (kcal/mol): -1310.26389236