Molecule SMILES: OCC12C3CC4C1N4C23
Rotational constants A, B, C (GHz): 3.40304, 1.40477, 1.34642
Dipole moment mu (Debye): 0.8589
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1017.3335
Zero-point vibrational energy (Hartree): 0.149302
Internal energy at 0 K (Hartree): -401.882972
Internal energy at 298.15 K (Hartree): -401.875716
Enthalpy at 298.15 K (Hartree): -401.874772
Free energy at 298.15 K (Hartree): -401.914899
Heat capacity at 298.15 K (cal/mol K): 28.787
Atomization energy at 0 K (kcal/mol): -1759.9562945391
Atomization energy at 298.15 K (kcal/mol): -1771.40143119
Atomization enthalpy at 298.15 K (kcal/mol): -1781.477343203
Atomization free energy at 298.15 K (kcal/mol): -1637.1132501721