Molecule SMILES: C1OC23CCN4C2CC134
Rotational constants A, B, C (GHz): 2.83332, 2.20117, 1.67016
Dipole moment mu (Debye): 0.7223
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 860.5573
Zero-point vibrational energy (Hartree): 0.149251
Internal energy at 0 K (Hartree): -401.791531
Internal energy at 298.15 K (Hartree): -401.785118
Enthalpy at 298.15 K (Hartree): -401.784174
Free energy at 298.15 K (Hartree): -401.821785
Heat capacity at 298.15 K (cal/mol K): 27.474
Atomization energy at 0 K (kcal/mol): -1702.5762440701
Atomization energy at 298.15 K (kcal/mol): -1714.5503708081
Atomization enthalpy at 298.15 K (kcal/mol): -1724.626282821
Atomization free energy at 298.15 K (kcal/mol): -1578.6833771461