Molecule SMILES: C1C2OCC11OC=NC21
Rotational constants A, B, C (GHz): 3.66862, 1.77991, 1.55086
Dipole moment mu (Debye): 1.3211
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 859.0211
Zero-point vibrational energy (Hartree): 0.127579
Internal energy at 0 K (Hartree): -437.844181
Internal energy at 298.15 K (Hartree): -437.838285
Enthalpy at 298.15 K (Hartree): -437.837341
Free energy at 298.15 K (Hartree): -437.874125
Heat capacity at 298.15 K (cal/mol K): 24.976
Atomization energy at 0 K (kcal/mol): -1599.2813600711
Atomization energy at 298.15 K (kcal/mol): -1609.8021759651
Atomization enthalpy at 298.15 K (kcal/mol): -1618.692095968
Atomization free energy at 298.15 K (kcal/mol): -1488.308903457