Molecule SMILES: OC1C2CC(O2)C1C#N
Rotational constants A, B, C (GHz): 2.88486, 1.60752, 1.29414
Dipole moment mu (Debye): 5.1658
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 980.1663
Zero-point vibrational energy (Hartree): 0.125807
Internal energy at 0 K (Hartree): -437.871472
Internal energy at 298.15 K (Hartree): -437.864168
Enthalpy at 298.15 K (Hartree): -437.863224
Free energy at 298.15 K (Hartree): -437.903318
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1616.4067081901
Atomization energy at 298.15 K (kcal/mol): -1626.0439914121
Atomization enthalpy at 298.15 K (kcal/mol): -1634.933911415
Atomization free energy at 298.15 K (kcal/mol): -1506.6277736941