Molecule SMILES: OC1C2OC2CN2CC12
Rotational constants A, B, C (GHz): 2.75559, 1.84247, 1.42073
Dipole moment mu (Debye): 1.2251
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 941.443
Zero-point vibrational energy (Hartree): 0.149786
Internal energy at 0 K (Hartree): -439.030434
Internal energy at 298.15 K (Hartree): -439.023415
Enthalpy at 298.15 K (Hartree): -439.022471
Free energy at 298.15 K (Hartree): -439.06152
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1715.8141739341
Atomization energy at 298.15 K (kcal/mol): -1727.407402709
Atomization enthalpy at 298.15 K (kcal/mol): -1737.483314722
Atomization free energy at 298.15 K (kcal/mol): -1592.187370826