Molecule SMILES: CN1C2C3C4OCC13C24
Rotational constants A, B, C (GHz): 3.73627, 1.67288, 1.4267
Dipole moment mu (Debye): 1.3266
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 941.2423
Zero-point vibrational energy (Hartree): 0.148829
Internal energy at 0 K (Hartree): -401.81711
Internal energy at 298.15 K (Hartree): -401.810446
Enthalpy at 298.15 K (Hartree): -401.809502
Free energy at 298.15 K (Hartree): -401.847743
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1718.627296781
Atomization energy at 298.15 K (kcal/mol): -1730.4439187601
Atomization enthalpy at 298.15 K (kcal/mol): -1740.519830773
Atomization free energy at 298.15 K (kcal/mol): -1594.972255768