Molecule SMILES: OC12CC3C4N3C1C24O
Rotational constants A, B, C (GHz): 2.717, 2.06701, 1.52389
Dipole moment mu (Debye): 2.7363
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 874.2961
Zero-point vibrational energy (Hartree): 0.124669
Internal energy at 0 K (Hartree): -437.806071
Internal energy at 298.15 K (Hartree): -437.799076
Enthalpy at 298.15 K (Hartree): -437.798132
Free energy at 298.15 K (Hartree): -437.836918
Heat capacity at 298.15 K (cal/mol K): 28.763
Atomization energy at 0 K (kcal/mol): -1575.366992081
Atomization energy at 298.15 K (kcal/mol): -1585.198175584
Atomization enthalpy at 298.15 K (kcal/mol): -1594.088095587
Atomization free energy at 298.15 K (kcal/mol): -1464.961176094