Molecule SMILES: C1OC2C3NC1COC23
Rotational constants A, B, C (GHz): 2.2559, 2.23289, 1.92626
Dipole moment mu (Debye): 2.0233
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 852.5922
Zero-point vibrational energy (Hartree): 0.151923
Internal energy at 0 K (Hartree): -439.043174
Internal energy at 298.15 K (Hartree): -439.036641
Enthalpy at 298.15 K (Hartree): -439.035696
Free energy at 298.15 K (Hartree): -439.073902
Heat capacity at 298.15 K (cal/mol K): 26.913
Atomization energy at 0 K (kcal/mol): -1723.8086385941
Atomization energy at 298.15 K (kcal/mol): -1735.706836743
Atomization enthalpy at 298.15 K (kcal/mol): -1745.782121247
Atomization free energy at 298.15 K (kcal/mol): -1599.957187264