Molecule SMILES: CC12CN3CCOC1C23
Rotational constants A, B, C (GHz): 3.09153, 1.62304, 1.33955
Dipole moment mu (Debye): 0.5369
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1028.302
Zero-point vibrational energy (Hartree): 0.173067
Internal energy at 0 K (Hartree): -403.097211
Internal energy at 298.15 K (Hartree): -403.089628
Enthalpy at 298.15 K (Hartree): -403.088683
Free energy at 298.15 K (Hartree): -403.128873
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1894.0505752761
Atomization energy at 298.15 K (kcal/mol): -1907.0676219721
Atomization enthalpy at 298.15 K (kcal/mol): -1918.328898486
Atomization free energy at 298.15 K (kcal/mol): -1757.670279252