Molecule SMILES: OCC1OC=NC2CC12
Rotational constants A, B, C (GHz): 3.2566, 1.33128, 1.0457
Dipole moment mu (Debye): 1.1579
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1137.6141
Zero-point vibrational energy (Hartree): 0.14929
Internal energy at 0 K (Hartree): -439.076751
Internal energy at 298.15 K (Hartree): -439.068845
Enthalpy at 298.15 K (Hartree): -439.067901
Free energy at 298.15 K (Hartree): -439.109444
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1744.8785082871
Atomization energy at 298.15 K (kcal/mol): -1755.915136579
Atomization enthalpy at 298.15 K (kcal/mol): -1765.991048592
Atomization free energy at 298.15 K (kcal/mol): -1622.260112142