Molecule SMILES: C1OCC2OC=NCC12
Rotational constants A, B, C (GHz): 3.41132, 1.49089, 1.09091
Dipole moment mu (Debye): 0.4863
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1070.6267
Zero-point vibrational energy (Hartree): 0.151284
Internal energy at 0 K (Hartree): -439.091438
Internal energy at 298.15 K (Hartree): -439.084281
Enthalpy at 298.15 K (Hartree): -439.083337
Free energy at 298.15 K (Hartree): -439.123263
Heat capacity at 298.15 K (cal/mol K): 27.627
Atomization energy at 0 K (kcal/mol): -1754.0947329701
Atomization energy at 298.15 K (kcal/mol): -1765.601365503
Atomization enthalpy at 298.15 K (kcal/mol): -1775.677277516
Atomization free energy at 298.15 K (kcal/mol): -1630.931659013