Molecule SMILES: OC1C2C(O)CC12C#N
Rotational constants A, B, C (GHz): 3.30324, 1.2497, 1.06816
Dipole moment mu (Debye): 5.299
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1112.5185
Zero-point vibrational energy (Hartree): 0.124486
Internal energy at 0 K (Hartree): -437.864731
Internal energy at 298.15 K (Hartree): -437.856659
Enthalpy at 298.15 K (Hartree): -437.855715
Free energy at 298.15 K (Hartree): -437.897127
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1612.1766700211
Atomization energy at 298.15 K (kcal/mol): -1621.332026331
Atomization enthalpy at 298.15 K (kcal/mol): -1630.221946334
Atomization free energy at 298.15 K (kcal/mol): -1502.742865475