Molecule SMILES: C1OC23CN(CC2)C13
Rotational constants A, B, C (GHz): 3.95244, 2.20052, 2.08138
Dipole moment mu (Debye): 0.8284
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 736.2481
Zero-point vibrational energy (Hartree): 0.14447
Internal energy at 0 K (Hartree): -363.711312
Internal energy at 298.15 K (Hartree): -363.70542
Enthalpy at 298.15 K (Hartree): -363.704476
Free energy at 298.15 K (Hartree): -363.740836
Heat capacity at 298.15 K (cal/mol K): 25.038
Atomization energy at 0 K (kcal/mol): -1556.0861505471
Atomization energy at 298.15 K (kcal/mol): -1567.498029221
Atomization enthalpy at 298.15 K (kcal/mol): -1576.981572738
Atomization free energy at 298.15 K (kcal/mol): -1440.862320458