Molecule SMILES: OC1C(=O)CC11CN1
Rotational constants A, B, C (GHz): 3.47155, 1.8207, 1.38353
Dipole moment mu (Debye): 1.3829
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 882.5876
Zero-point vibrational energy (Hartree): 0.117751
Internal energy at 0 K (Hartree): -399.765078
Internal energy at 298.15 K (Hartree): -399.75744
Enthalpy at 298.15 K (Hartree): -399.756496
Free energy at 298.15 K (Hartree): -399.797165
Heat capacity at 298.15 K (cal/mol K): 28.068
Atomization energy at 0 K (kcal/mol): -1453.4915665921
Atomization energy at 298.15 K (kcal/mol): -1462.030081555
Atomization enthalpy at 298.15 K (kcal/mol): -1470.327633062
Atomization free energy at 298.15 K (kcal/mol): -1352.99098017