Molecule SMILES: CC1OC=NCC2OC12
Rotational constants A, B, C (GHz): 2.60553, 1.71525, 1.205
Dipole moment mu (Debye): 2.9658
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1054.061
Zero-point vibrational energy (Hartree): 0.148167
Internal energy at 0 K (Hartree): -439.067291
Internal energy at 298.15 K (Hartree): -439.05925
Enthalpy at 298.15 K (Hartree): -439.058305
Free energy at 298.15 K (Hartree): -439.100104
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1738.9422731471
Atomization energy at 298.15 K (kcal/mol): -1749.894187724
Atomization enthalpy at 298.15 K (kcal/mol): -1759.969472228
Atomization free energy at 298.15 K (kcal/mol): -1616.399178082