Molecule SMILES: COC12CCN3C1CC23
Rotational constants A, B, C (GHz): 2.81826, 1.73323, 1.29676
Dipole moment mu (Debye): 1.8403
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1033.3344
Zero-point vibrational energy (Hartree): 0.172354
Internal energy at 0 K (Hartree): -403.079577
Internal energy at 298.15 K (Hartree): -403.071876
Enthalpy at 298.15 K (Hartree): -403.070932
Free energy at 298.15 K (Hartree): -403.111717
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1882.98508157
Atomization energy at 298.15 K (kcal/mol): -1895.928082204
Atomization enthalpy at 298.15 K (kcal/mol): -1907.189986227
Atomization free energy at 298.15 K (kcal/mol): -1746.9047348481