Molecule SMILES: C1CC11NC2COC12
Rotational constants A, B, C (GHz): 4.48073, 1.82626, 1.59012
Dipole moment mu (Debye): 2.2543
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 846.4987
Zero-point vibrational energy (Hartree): 0.143204
Internal energy at 0 K (Hartree): -363.789515
Internal energy at 298.15 K (Hartree): -363.782782
Enthalpy at 298.15 K (Hartree): -363.781838
Free energy at 298.15 K (Hartree): -363.820449
Heat capacity at 298.15 K (cal/mol K): 26.505
Atomization energy at 0 K (kcal/mol): -1605.159236874
Atomization energy at 298.15 K (kcal/mol): -1616.043380479
Atomization enthalpy at 298.15 K (kcal/mol): -1625.526923996
Atomization free energy at 298.15 K (kcal/mol): -1490.820194475