Molecule SMILES: OC1C2CC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.01829, 1.6862, 1.24265
Dipole moment mu (Debye): 4.4013
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1049.6837
Zero-point vibrational energy (Hartree): 0.124374
Internal energy at 0 K (Hartree): -437.841628
Internal energy at 298.15 K (Hartree): -437.833494
Enthalpy at 298.15 K (Hartree): -437.83255
Free energy at 298.15 K (Hartree): -437.874093
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1597.6793295941
Atomization energy at 298.15 K (kcal/mol): -1606.795780346
Atomization enthalpy at 298.15 K (kcal/mol): -1615.685700349
Atomization free energy at 298.15 K (kcal/mol): -1488.2888231691