Molecule SMILES: CN1C2CC(O)(C#N)C12
Rotational constants A, B, C (GHz): 2.37059, 1.71033, 1.21956
Dipole moment mu (Debye): 3.0379
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1038.9364
Zero-point vibrational energy (Hartree): 0.134753
Internal energy at 0 K (Hartree): -417.959513
Internal energy at 298.15 K (Hartree): -417.95096
Enthalpy at 298.15 K (Hartree): -417.950016
Free energy at 298.15 K (Hartree): -417.992354
Heat capacity at 298.15 K (cal/mol K): 32.311
Atomization energy at 0 K (kcal/mol): -1659.3822895641
Atomization energy at 298.15 K (kcal/mol): -1669.1243667891
Atomization enthalpy at 298.15 K (kcal/mol): -1678.607282797
Atomization free energy at 298.15 K (kcal/mol): -1543.49016239