Molecule SMILES: OC12C3N4C1CC4C23O
Rotational constants A, B, C (GHz): 2.59707, 2.02555, 1.65849
Dipole moment mu (Debye): 0.8253
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 865.0903
Zero-point vibrational energy (Hartree): 0.124658
Internal energy at 0 K (Hartree): -437.776068
Internal energy at 298.15 K (Hartree): -437.769154
Enthalpy at 298.15 K (Hartree): -437.76821
Free energy at 298.15 K (Hartree): -437.806835
Heat capacity at 298.15 K (cal/mol K): 28.482
Atomization energy at 0 K (kcal/mol): -1556.5398395541
Atomization energy at 298.15 K (kcal/mol): -1566.4218512861
Atomization enthalpy at 298.15 K (kcal/mol): -1575.311771289
Atomization free energy at 298.15 K (kcal/mol): -1446.083822847