Molecule SMILES: OC12COC1C1NC21
Rotational constants A, B, C (GHz): 3.2027, 2.51699, 1.91266
Dipole moment mu (Debye): 3.7994
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 730.4868
Zero-point vibrational energy (Hartree): 0.119094
Internal energy at 0 K (Hartree): -399.703373
Internal energy at 298.15 K (Hartree): -399.696974
Enthalpy at 298.15 K (Hartree): -399.69603
Free energy at 298.15 K (Hartree): -399.733476
Heat capacity at 298.15 K (cal/mol K): 25.712
Atomization energy at 0 K (kcal/mol): -1414.7711237471
Atomization energy at 298.15 K (kcal/mol): -1424.087122361
Atomization enthalpy at 298.15 K (kcal/mol): -1432.384673868
Atomization free energy at 298.15 K (kcal/mol): -1313.025559469