Molecule SMILES: C1CC1C12CN3C1CC23
Rotational constants A, B, C (GHz): 3.66996, 1.29734, 1.18349
Dipole moment mu (Debye): 1.9996
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1123.1942
Zero-point vibrational energy (Hartree): 0.172102
Internal energy at 0 K (Hartree): -365.898341
Internal energy at 298.15 K (Hartree): -365.890895
Enthalpy at 298.15 K (Hartree): -365.889951
Free energy at 298.15 K (Hartree): -365.930535
Heat capacity at 298.15 K (cal/mol K): 30.001
Atomization energy at 0 K (kcal/mol): -1905.9337132091
Atomization energy at 298.15 K (kcal/mol): -1919.0373561471
Atomization enthalpy at 298.15 K (kcal/mol): -1930.29926017
Atomization free energy at 298.15 K (kcal/mol): -1770.1432756451