Molecule SMILES: OC1C2CC(C#N)C1O2
Rotational constants A, B, C (GHz): 2.89999, 1.5618, 1.32992
Dipole moment mu (Debye): 2.7614
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 972.2736
Zero-point vibrational energy (Hartree): 0.125621
Internal energy at 0 K (Hartree): -437.874301
Internal energy at 298.15 K (Hartree): -437.86683
Enthalpy at 298.15 K (Hartree): -437.865885
Free energy at 298.15 K (Hartree): -437.906204
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1618.1819311511
Atomization energy at 298.15 K (kcal/mol): -1627.7144203701
Atomization enthalpy at 298.15 K (kcal/mol): -1636.603712864
Atomization free energy at 298.15 K (kcal/mol): -1508.4387646681