Molecule SMILES: CN1CC2(C#N)C(O)C12
Rotational constants A, B, C (GHz): 3.09126, 1.27907, 1.06515
Dipole moment mu (Debye): 5.114
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1145.4611
Zero-point vibrational energy (Hartree): 0.135458
Internal energy at 0 K (Hartree): -417.964207
Internal energy at 298.15 K (Hartree): -417.955587
Enthalpy at 298.15 K (Hartree): -417.954643
Free energy at 298.15 K (Hartree): -417.997201
Heat capacity at 298.15 K (cal/mol K): 32.074
Atomization energy at 0 K (kcal/mol): -1662.32781681
Atomization energy at 298.15 K (kcal/mol): -1672.027850932
Atomization enthalpy at 298.15 K (kcal/mol): -1681.51076694
Atomization free energy at 298.15 K (kcal/mol): -1546.531698513