Molecule SMILES: OC12C3OC1C(=N)OC23
Rotational constants A, B, C (GHz): 3.04728, 1.59335, 1.52218
Dipole moment mu (Debye): 3.413
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 901.8767
Zero-point vibrational energy (Hartree): 0.101405
Internal energy at 0 K (Hartree): -473.765957
Internal energy at 298.15 K (Hartree): -473.759252
Enthalpy at 298.15 K (Hartree): -473.758308
Free energy at 298.15 K (Hartree): -473.796905
Heat capacity at 298.15 K (cal/mol K): 26.664
Atomization energy at 0 K (kcal/mol): -1413.8618632061
Atomization energy at 298.15 K (kcal/mol): -1422.097291322
Atomization enthalpy at 298.15 K (kcal/mol): -1429.801219315
Atomization free energy at 298.15 K (kcal/mol): -1316.634363728