Molecule SMILES: C1OC23CN4CC12CC34
Rotational constants A, B, C (GHz): 2.96921, 2.05713, 1.83871
Dipole moment mu (Debye): 1.3893
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 837.3736
Zero-point vibrational energy (Hartree): 0.150718
Internal energy at 0 K (Hartree): -401.831916
Internal energy at 298.15 K (Hartree): -401.825869
Enthalpy at 298.15 K (Hartree): -401.824925
Free energy at 298.15 K (Hartree): -401.861824
Heat capacity at 298.15 K (cal/mol K): 26.448
Atomization energy at 0 K (kcal/mol): -1727.918195035
Atomization energy at 298.15 K (kcal/mol): -1740.1219900671
Atomization enthalpy at 298.15 K (kcal/mol): -1750.19790208
Atomization free energy at 298.15 K (kcal/mol): -1603.808209997