Molecule SMILES: CC12C3CC4(C)C1N4C23
Rotational constants A, B, C (GHz): 3.54482, 1.494, 1.37644
Dipole moment mu (Debye): 1.7519
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1040.5986
Zero-point vibrational energy (Hartree): 0.171623
Internal energy at 0 K (Hartree): -365.971076
Internal energy at 298.15 K (Hartree): -365.963331
Enthalpy at 298.15 K (Hartree): -365.962387
Free energy at 298.15 K (Hartree): -366.002664
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1951.575580324
Atomization energy at 298.15 K (kcal/mol): -1964.4915980711
Atomization enthalpy at 298.15 K (kcal/mol): -1975.753502094
Atomization free energy at 298.15 K (kcal/mol): -1815.4048723061