Molecule SMILES: OC1CC11CCC2CN12
Rotational constants A, B, C (GHz): 3.18496, 1.30207, 1.20261
Dipole moment mu (Debye): 2.0491
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1119.5627
Zero-point vibrational energy (Hartree): 0.172212
Internal energy at 0 K (Hartree): -403.110562
Internal energy at 298.15 K (Hartree): -403.102615
Enthalpy at 298.15 K (Hartree): -403.10167
Free energy at 298.15 K (Hartree): -403.142723
Heat capacity at 298.15 K (cal/mol K): 32.05
Atomization energy at 0 K (kcal/mol): -1902.4284479351
Atomization energy at 298.15 K (kcal/mol): -1915.2170813551
Atomization enthalpy at 298.15 K (kcal/mol): -1926.478357869
Atomization free energy at 298.15 K (kcal/mol): -1766.361278902