Molecule SMILES: O=C1C2CC(O2)C11CN1
Rotational constants A, B, C (GHz): 2.68858, 1.8421, 1.43026
Dipole moment mu (Debye): 2.8401
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 929.9138
Zero-point vibrational energy (Hartree): 0.125775
Internal energy at 0 K (Hartree): -437.840579
Internal energy at 298.15 K (Hartree): -437.833637
Enthalpy at 298.15 K (Hartree): -437.832693
Free energy at 298.15 K (Hartree): -437.871901
Heat capacity at 298.15 K (cal/mol K): 27.284
Atomization energy at 0 K (kcal/mol): -1597.0210726531
Atomization energy at 298.15 K (kcal/mol): -1606.8855141331
Atomization enthalpy at 298.15 K (kcal/mol): -1615.775434136
Atomization free energy at 298.15 K (kcal/mol): -1486.9133234411