Molecule SMILES: CC12CC(N)(C#N)C1O2
Rotational constants A, B, C (GHz): 3.23767, 1.27148, 1.09683
Dipole moment mu (Debye): 4.4797
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1137.6565
Zero-point vibrational energy (Hartree): 0.134886
Internal energy at 0 K (Hartree): -417.980655
Internal energy at 298.15 K (Hartree): -417.971914
Enthalpy at 298.15 K (Hartree): -417.97097
Free energy at 298.15 K (Hartree): -418.01374
Heat capacity at 298.15 K (cal/mol K): 32.91
Atomization energy at 0 K (kcal/mol): -1672.6490848421
Atomization energy at 298.15 K (kcal/mol): -1682.2731903751
Atomization enthalpy at 298.15 K (kcal/mol): -1691.7561063831
Atomization free energy at 298.15 K (kcal/mol): -1556.910069864