Molecule SMILES: CN1CC1C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.38668, 1.21767, 1.10334
Dipole moment mu (Debye): 1.0473
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1189.2162
Zero-point vibrational energy (Hartree): 0.183753
Internal energy at 0 K (Hartree): -383.150024
Internal energy at 298.15 K (Hartree): -383.141812
Enthalpy at 298.15 K (Hartree): -383.140868
Free energy at 298.15 K (Hartree): -383.183363
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1914.920269598
Atomization energy at 298.15 K (kcal/mol): -1928.4311658771
Atomization enthalpy at 298.15 K (kcal/mol): -1940.286065905
Atomization free energy at 298.15 K (kcal/mol): -1772.854742034