Molecule SMILES: C1C2C3COC3CN12
Rotational constants A, B, C (GHz): 3.76155, 2.32206, 1.94852
Dipole moment mu (Debye): 1.6186
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 745.4048
Zero-point vibrational energy (Hartree): 0.145352
Internal energy at 0 K (Hartree): -363.818855
Internal energy at 298.15 K (Hartree): -363.812885
Enthalpy at 298.15 K (Hartree): -363.811941
Free energy at 298.15 K (Hartree): -363.84869
Heat capacity at 298.15 K (cal/mol K): 24.361
Atomization energy at 0 K (kcal/mol): -1623.570350934
Atomization energy at 298.15 K (kcal/mol): -1634.933283906
Atomization enthalpy at 298.15 K (kcal/mol): -1644.416827423
Atomization free energy at 298.15 K (kcal/mol): -1508.541676144