Molecule SMILES: C1CC23CN(CCO2)C13
Rotational constants A, B, C (GHz): 2.90243, 1.78141, 1.60691
Dipole moment mu (Debye): 0.2154
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 943.8122
Zero-point vibrational energy (Hartree): 0.173299
Internal energy at 0 K (Hartree): -403.022086
Internal energy at 298.15 K (Hartree): -403.015168
Enthalpy at 298.15 K (Hartree): -403.014224
Free energy at 298.15 K (Hartree): -403.052828
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1846.908961651
Atomization energy at 298.15 K (kcal/mol): -1860.3433018321
Atomization enthalpy at 298.15 K (kcal/mol): -1871.605205855
Atomization free energy at 298.15 K (kcal/mol): -1709.951357347