Molecule SMILES: CC12OCC34CN(C13)C24
Rotational constants A, B, C (GHz): 3.08499, 2.00036, 1.44744
Dipole moment mu (Debye): 1.2596
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 921.445
Zero-point vibrational energy (Hartree): 0.148442
Internal energy at 0 K (Hartree): -401.828127
Internal energy at 298.15 K (Hartree): -401.821317
Enthalpy at 298.15 K (Hartree): -401.820373
Free energy at 298.15 K (Hartree): -401.858808
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1725.5405634341
Atomization energy at 298.15 K (kcal/mol): -1737.2655690991
Atomization enthalpy at 298.15 K (kcal/mol): -1747.341481112
Atomization free energy at 298.15 K (kcal/mol): -1601.915642853