Molecule SMILES: C1CC23CC4CN(C12)C34
Rotational constants A, B, C (GHz): 3.31559, 1.87921, 1.47211
Dipole moment mu (Debye): 1.5068
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 941.5769
Zero-point vibrational energy (Hartree): 0.174096
Internal energy at 0 K (Hartree): -365.92968
Internal energy at 298.15 K (Hartree): -365.923176
Enthalpy at 298.15 K (Hartree): -365.922232
Free energy at 298.15 K (Hartree): -365.960054
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1925.5992177601
Atomization energy at 298.15 K (kcal/mol): -1939.2939741761
Atomization enthalpy at 298.15 K (kcal/mol): -1950.555878199
Atomization free energy at 298.15 K (kcal/mol): -1788.6667138161