Molecule SMILES: C1OC11CC2N=COC12
Rotational constants A, B, C (GHz): 3.47, 1.5453, 1.29685
Dipole moment mu (Debye): 0.5074
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 967.6115
Zero-point vibrational energy (Hartree): 0.125654
Internal energy at 0 K (Hartree): -437.860474
Internal energy at 298.15 K (Hartree): -437.853627
Enthalpy at 298.15 K (Hartree): -437.852683
Free energy at 298.15 K (Hartree): -437.892026
Heat capacity at 298.15 K (cal/mol K): 26.665
Atomization energy at 0 K (kcal/mol): -1609.5053642081
Atomization energy at 298.15 K (kcal/mol): -1619.429419043
Atomization enthalpy at 298.15 K (kcal/mol): -1628.319339046
Atomization free energy at 298.15 K (kcal/mol): -1499.5419420661