Molecule SMILES: N=C1OC2COC=NC12
Rotational constants A, B, C (GHz): 3.08709, 1.6603, 1.31957
Dipole moment mu (Debye): 3.7165
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 950.168
Zero-point vibrational energy (Hartree): 0.115107
Internal energy at 0 K (Hartree): -453.945964
Internal energy at 298.15 K (Hartree): -453.939066
Enthalpy at 298.15 K (Hartree): -453.938122
Free energy at 298.15 K (Hartree): -453.977696
Heat capacity at 298.15 K (cal/mol K): 26.078
Atomization energy at 0 K (kcal/mol): -1514.5469372741
Atomization energy at 298.15 K (kcal/mol): -1523.5498088971
Atomization enthalpy at 298.15 K (kcal/mol): -1531.846732895
Atomization free energy at 298.15 K (kcal/mol): -1411.073840719