Molecule SMILES: OC1C2OCC3CN3C12
Rotational constants A, B, C (GHz): 2.40905, 1.8804, 1.5978
Dipole moment mu (Debye): 1.351
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 928.0281
Zero-point vibrational energy (Hartree): 0.149453
Internal energy at 0 K (Hartree): -439.009963
Internal energy at 298.15 K (Hartree): -439.002546
Enthalpy at 298.15 K (Hartree): -439.001602
Free energy at 298.15 K (Hartree): -439.041492
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1702.9684371951
Atomization energy at 298.15 K (kcal/mol): -1714.311917388
Atomization enthalpy at 298.15 K (kcal/mol): -1724.387829401
Atomization free energy at 298.15 K (kcal/mol): -1579.619620574