Molecule SMILES: C1C2CC3(CN4CC34)C12
Rotational constants A, B, C (GHz): 3.97637, 1.26907, 1.25406
Dipole moment mu (Debye): 1.6883
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1091.2581
Zero-point vibrational energy (Hartree): 0.172587
Internal energy at 0 K (Hartree): -365.930793
Internal energy at 298.15 K (Hartree): -365.923532
Enthalpy at 298.15 K (Hartree): -365.922588
Free energy at 298.15 K (Hartree): -365.962311
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1926.297635277
Atomization energy at 298.15 K (kcal/mol): -1939.5173673801
Atomization enthalpy at 298.15 K (kcal/mol): -1950.779271403
Atomization free energy at 298.15 K (kcal/mol): -1790.0830016291