Molecule SMILES: OC1CN2CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.53572, 1.7888, 1.27684
Dipole moment mu (Debye): 3.0855
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1021.0949
Zero-point vibrational energy (Hartree): 0.161193
Internal energy at 0 K (Hartree): -419.124451
Internal energy at 298.15 K (Hartree): -419.116965
Enthalpy at 298.15 K (Hartree): -419.116021
Free energy at 298.15 K (Hartree): -419.156266
Heat capacity at 298.15 K (cal/mol K): 30.296
Atomization energy at 0 K (kcal/mol): -1762.5397490921
Atomization energy at 298.15 K (kcal/mol): -1774.7284839081
Atomization enthalpy at 298.15 K (kcal/mol): -1785.397391926
Atomization free energy at 298.15 K (kcal/mol): -1632.632835912