Molecule SMILES: CC1OC23CN(CC2)C13
Rotational constants A, B, C (GHz): 3.0582, 1.56139, 1.43178
Dipole moment mu (Debye): 0.889
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1011.7803
Zero-point vibrational energy (Hartree): 0.172174
Internal energy at 0 K (Hartree): -403.001606
Internal energy at 298.15 K (Hartree): -402.994118
Enthalpy at 298.15 K (Hartree): -402.993174
Free energy at 298.15 K (Hartree): -403.033069
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1834.057577331
Atomization energy at 298.15 K (kcal/mol): -1847.134237382
Atomization enthalpy at 298.15 K (kcal/mol): -1858.396141405
Atomization free energy at 298.15 K (kcal/mol): -1697.552407016