Molecule SMILES: CC12CC1OC(O2)C#N
Rotational constants A, B, C (GHz): 2.92154, 1.51387, 1.23865
Dipole moment mu (Debye): 3.5778
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1025.947
Zero-point vibrational energy (Hartree): 0.123403
Internal energy at 0 K (Hartree): -437.872044
Internal energy at 298.15 K (Hartree): -437.864048
Enthalpy at 298.15 K (Hartree): -437.863104
Free energy at 298.15 K (Hartree): -437.904672
Heat capacity at 298.15 K (cal/mol K): 29.965
Atomization energy at 0 K (kcal/mol): -1616.7656433381
Atomization energy at 298.15 K (kcal/mol): -1625.9686903321
Atomization enthalpy at 298.15 K (kcal/mol): -1634.8586103351
Atomization free energy at 298.15 K (kcal/mol): -1507.47742088