Molecule SMILES: CC12OC3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.83259, 1.67858, 1.22878
Dipole moment mu (Debye): 3.536
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1002.8813
Zero-point vibrational energy (Hartree): 0.124113
Internal energy at 0 K (Hartree): -400.705872
Internal energy at 298.15 K (Hartree): -400.698312
Enthalpy at 298.15 K (Hartree): -400.697367
Free energy at 298.15 K (Hartree): -400.737754
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1649.1670705531
Atomization energy at 298.15 K (kcal/mol): -1658.64433898
Atomization enthalpy at 298.15 K (kcal/mol): -1667.533631474
Atomization free energy at 298.15 K (kcal/mol): -1539.666750053