Molecule SMILES: C(N1CC1)C12CN(C1)C2
Rotational constants A, B, C (GHz): 4.31866, 0.98433, 0.94482
Dipole moment mu (Debye): 2.5207
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1330.4085
Zero-point vibrational energy (Hartree): 0.184052
Internal energy at 0 K (Hartree): -383.152028
Internal energy at 298.15 K (Hartree): -383.143966
Enthalpy at 298.15 K (Hartree): -383.143022
Free energy at 298.15 K (Hartree): -383.185448
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1916.177797634
Atomization energy at 298.15 K (kcal/mol): -1929.782820263
Atomization enthalpy at 298.15 K (kcal/mol): -1941.637720291
Atomization free energy at 298.15 K (kcal/mol): -1774.1630982991