Molecule SMILES: C1OC1C1=NC2CC2O1
Rotational constants A, B, C (GHz): 4.91714, 1.10564, 1.03326
Dipole moment mu (Debye): 2.5628
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1161.242
Zero-point vibrational energy (Hartree): 0.124978
Internal energy at 0 K (Hartree): -437.850653
Internal energy at 298.15 K (Hartree): -437.843409
Enthalpy at 298.15 K (Hartree): -437.842465
Free energy at 298.15 K (Hartree): -437.883364
Heat capacity at 298.15 K (cal/mol K): 27.34
Atomization energy at 0 K (kcal/mol): -1603.3425983191
Atomization energy at 298.15 K (kcal/mol): -1613.017532081
Atomization enthalpy at 298.15 K (kcal/mol): -1621.907452084
Atomization free energy at 298.15 K (kcal/mol): -1494.106459108