Molecule SMILES: C1CC23CN4CC(C12)C34
Rotational constants A, B, C (GHz): 3.39769, 1.82994, 1.46143
Dipole moment mu (Debye): 1.5877
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 945.2305
Zero-point vibrational energy (Hartree): 0.174179
Internal energy at 0 K (Hartree): -365.929103
Internal energy at 298.15 K (Hartree): -365.922599
Enthalpy at 298.15 K (Hartree): -365.921654
Free energy at 298.15 K (Hartree): -365.959503
Heat capacity at 298.15 K (cal/mol K): 28.057
Atomization energy at 0 K (kcal/mol): -1925.237145067
Atomization energy at 298.15 K (kcal/mol): -1938.931901483
Atomization enthalpy at 298.15 K (kcal/mol): -1950.193177997
Atomization free energy at 298.15 K (kcal/mol): -1788.320956357