Molecule SMILES: CN1C2CC3(CN3)C12
Rotational constants A, B, C (GHz): 3.87113, 1.83981, 1.61918
Dipole moment mu (Debye): 2.1226
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 866.4779
Zero-point vibrational energy (Hartree): 0.154569
Internal energy at 0 K (Hartree): -343.900786
Internal energy at 298.15 K (Hartree): -343.893517
Enthalpy at 298.15 K (Hartree): -343.892572
Free energy at 298.15 K (Hartree): -343.931973
Heat capacity at 298.15 K (cal/mol K): 28.438
Atomization energy at 0 K (kcal/mol): -1662.711852318
Atomization energy at 298.15 K (kcal/mol): -1674.148203843
Atomization enthalpy at 298.15 K (kcal/mol): -1684.224115856
Atomization free energy at 298.15 K (kcal/mol): -1541.794005563